(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one

C14H16Cl2O2S — CID 153284451

IUPAC(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
SMILESCCC[C@H]1[C@@H](Sc2ccc(C)cc2)OC(=O)C1(Cl)Cl
InChIInChI=1S/C14H16Cl2O2S/c1-3-4-11-12(18-13(17)14(11,15)16)19-10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1
InChIKeyRXROAARSJRSEQM-NWDGAFQWSA-N
MW319.25 g/mol
LogP4.56
Rot. Bonds4

About (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one

(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one (PubChem CID 153284451) has the molecular formula C14H16Cl2O2S and a molecular weight of 319.25 g/mol. Its IUPAC name is (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
PubChem CID153284451
Molecular FormulaC14H16Cl2O2S
Molecular Weight319.25 g/mol
Exact Mass318.02
IUPAC Name(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
SMILESCCC[C@H]1[C@@H](Sc2ccc(C)cc2)OC(=O)C1(Cl)Cl
InChIInChI=1S/C14H16Cl2O2S/c1-3-4-11-12(18-13(17)14(11,15)16)19-10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1
InChIKeyRXROAARSJRSEQM-NWDGAFQWSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10613632
(4R,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10617173
(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 10666325
(4R,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)oxolan-2-one
CID 10807449
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
Ysgbnfrtfmauao-uhfffaoysa-
CID 44631620
4-Propyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
CID 156225749
(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 11726922
(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
CID 13379923
(r,s)-4-p-Tolylsulfanyl-dihydro-furan-2-one
CID 13800923
(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
CID 134919353

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one?
The IUPAC name of (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one (CID 153284451) is (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one.
What is the SMILES notation for (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one?
The canonical SMILES for (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one is CCC[C@H]1[C@@H](Sc2ccc(C)cc2)OC(=O)C1(Cl)Cl.
What is the InChIKey of (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one?
The InChIKey is RXROAARSJRSEQM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16Cl2O2S/c1-3-4-11-12(18-13(17)14(11,15)16)19-10-7-5-9(2)6-8-10/h5-8,11-12H,3-4H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one?
(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one has a molecular weight of 319.25 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one is sourced from PubChem (CID 153284451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).