(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one

C12H11ClF2O2S — CID 10613632

IUPAC(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C[C@@H]2C(F)(F)Cl)cc1
InChIInChI=1S/C12H11ClF2O2S/c1-7-2-4-8(5-3-7)18-11-9(12(13,14)15)6-10(16)17-11/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyYSGBNFRTFMAUAO-GXSJLCMTSA-N
MW292.73 g/mol
LogP3.81
Rot. Bonds3

About (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one

(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one (PubChem CID 10613632) has the molecular formula C12H11ClF2O2S and a molecular weight of 292.73 g/mol. Its IUPAC name is (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
PubChem CID10613632
Molecular FormulaC12H11ClF2O2S
Molecular Weight292.73 g/mol
Exact Mass292.01
IUPAC Name(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C[C@@H]2C(F)(F)Cl)cc1
InChIInChI=1S/C12H11ClF2O2S/c1-7-2-4-8(5-3-7)18-11-9(12(13,14)15)6-10(16)17-11/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1
InChIKeyYSGBNFRTFMAUAO-GXSJLCMTSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(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
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
Ysgbnfrtfmauao-uhfffaoysa-
CID 44631620
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The IUPAC name of (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one (CID 10613632) is (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one is Cc1ccc(S[C@H]2OC(=O)C[C@@H]2C(F)(F)Cl)cc1.
What is the InChIKey of (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The InChIKey is YSGBNFRTFMAUAO-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H11ClF2O2S/c1-7-2-4-8(5-3-7)18-11-9(12(13,14)15)6-10(16)17-11/h2-5,9,11H,6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
(4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one has a molecular weight of 292.73 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 10613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).