(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one

C12H9Cl3F2O2S — CID 10666325

IUPAC(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@@H]2C(F)(F)Cl)cc1
InChIInChI=1S/C12H9Cl3F2O2S/c1-6-2-4-7(5-3-6)20-9-8(12(15,16)17)11(13,14)10(18)19-9/h2-5,8-9H,1H3/t8-,9-/m1/s1
InChIKeyYEWNXCLKPPFQMD-RKDXNWHRSA-N
MW361.62 g/mol
LogP4.59
Rot. Bonds3

About (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one

(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one (PubChem CID 10666325) has the molecular formula C12H9Cl3F2O2S and a molecular weight of 361.62 g/mol. Its IUPAC name is (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
PubChem CID10666325
Molecular FormulaC12H9Cl3F2O2S
Molecular Weight361.62 g/mol
Exact Mass359.94
IUPAC Name(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@@H]2C(F)(F)Cl)cc1
InChIInChI=1S/C12H9Cl3F2O2S/c1-6-2-4-7(5-3-6)20-9-8(12(15,16)17)11(13,14)10(18)19-9/h2-5,8-9H,1H3/t8-,9-/m1/s1
InChIKeyYEWNXCLKPPFQMD-RKDXNWHRSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 54.59
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

(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
(4R,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)oxolan-2-one
CID 10807449
(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
Ysgbnfrtfmauao-uhfffaoysa-
CID 44631620
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpent-4-enoate
CID 132546128
Ethyl 2-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 58198653
Ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 58198734
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
(r,s)-4-p-Tolylsulfanyl-dihydro-furan-2-one
CID 13800923

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The IUPAC name of (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one (CID 10666325) is (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one is Cc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@@H]2C(F)(F)Cl)cc1.
What is the InChIKey of (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
The InChIKey is YEWNXCLKPPFQMD-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H9Cl3F2O2S/c1-6-2-4-7(5-3-6)20-9-8(12(15,16)17)11(13,14)10(18)19-9/h2-5,8-9H,1H3/t8-,9-/m1/s1.
What are the key properties of (4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one?
(4S,5R)-3,3-dichloro-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one has a molecular weight of 361.62 g/mol, XLogP of 4.59, 3 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-4-[chloro(difluoro)methyl]-5-(4-methylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 10666325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).