IMPPAT Phytochemical information: 
Dodecyl propan-2-yl sulfite
Dodecyl propan-2-yl sulfite
Summary

SMILES: CCCCCCCCCCCCOS(=O)OC(C)C
InChI: InChI=1S/C15H32O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-19(16)18-15(2)3/h15H,4-14H2,1-3H3
InChIKey: XIDCDJNCSIIMNH-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCOS=O)OCC)C
Functional groups: COS(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
Sulfurous acid, dodecyl 2-propyl ester, dodecyl 2-propyl ester sulfurous acid, dodecyl- 2-propyl ester sulfurous acid, dodecyl hexyl ester oxalic acid, decyl-2-propyl ester sulfurous acid
External chemical identifiers:
CID:CID_6420354
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dodecyl propan-2-yl sulfite
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 292.49
Log P RDKit 4.93
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 14
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
Dodecyl propan-2-yl sulfite
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Bad
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43
Dodecyl propan-2-yl sulfite
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.41
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No