(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one

C13H12Cl2F2O2S — CID 100956821

IUPAC(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@H]2C(C)(F)F)cc1
InChIInChI=1S/C13H12Cl2F2O2S/c1-7-3-5-8(6-4-7)20-10-9(12(2,16)17)13(14,15)11(18)19-10/h3-6,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyIMHDUWMZJZFJGW-NXEZZACHSA-N
MW341.21 g/mol
LogP4.42
Rot. Bonds3

About (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one

(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one (PubChem CID 100956821) has the molecular formula C13H12Cl2F2O2S and a molecular weight of 341.21 g/mol. Its IUPAC name is (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
PubChem CID100956821
Molecular FormulaC13H12Cl2F2O2S
Molecular Weight341.21 g/mol
Exact Mass339.99
IUPAC Name(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@H]2C(C)(F)F)cc1
InChIInChI=1S/C13H12Cl2F2O2S/c1-7-3-5-8(6-4-7)20-10-9(12(2,16)17)13(14,15)11(18)19-10/h3-6,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyIMHDUWMZJZFJGW-NXEZZACHSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.42
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
(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
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
Ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 58198734
4-Propyl-3-[4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
CID 156225749

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one?
The IUPAC name of (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one (CID 100956821) is (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one is Cc1ccc(S[C@H]2OC(=O)C(Cl)(Cl)[C@H]2C(C)(F)F)cc1.
What is the InChIKey of (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one?
The InChIKey is IMHDUWMZJZFJGW-NXEZZACHSA-N. The full InChI is InChI=1S/C13H12Cl2F2O2S/c1-7-3-5-8(6-4-7)20-10-9(12(2,16)17)13(14,15)11(18)19-10/h3-6,9-10H,1-2H3/t9-,10-/m1/s1.
What are the key properties of (4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one?
(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one has a molecular weight of 341.21 g/mol, XLogP of 4.42, 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-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 100956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).