(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one

C14H16Cl2O2S — CID 11726922

IUPAC(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCC[C@]1(Sc2ccc(C)cc2)OC(=O)C(Cl)(Cl)[C@@H]1C
InChIInChI=1S/C14H16Cl2O2S/c1-4-13(10(3)14(15,16)12(17)18-13)19-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-,13-/m1/s1
InChIKeyGEKYPRJGBZIBEM-ZWNOBZJWSA-N
MW319.25 g/mol
LogP4.56
Rot. Bonds3

About (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one

(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one (PubChem CID 11726922) has the molecular formula C14H16Cl2O2S and a molecular weight of 319.25 g/mol. Its IUPAC name is (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
PubChem CID11726922
Molecular FormulaC14H16Cl2O2S
Molecular Weight319.25 g/mol
Exact Mass318.02
IUPAC Name(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
SMILESCC[C@]1(Sc2ccc(C)cc2)OC(=O)C(Cl)(Cl)[C@@H]1C
InChIInChI=1S/C14H16Cl2O2S/c1-4-13(10(3)14(15,16)12(17)18-13)19-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-,13-/m1/s1
InChIKeyGEKYPRJGBZIBEM-ZWNOBZJWSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

(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
(3aR,7aR)-3,3-dichloro-7a-(4-methylphenyl)sulfanyl-4,5,6,7-tetrahydro-3aH-1-benzofuran-2-one
CID 13379923
(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 13379931
(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)oxolan-2-one
CID 100956820
(4S,5R)-3,3-dichloro-4-(1,1-difluoroethyl)-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 100956821
(4R,5R)-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
CID 14377509
5,5-Dimethyl-3-(4-methylphenyl)sulfanyloxolan-2-one;ethane
CID 143191730
(4S,5R)-3,3-dichloro-5-(4-methylphenyl)sulfanyl-4-propyloxolan-2-one
CID 153284451
5,5-Dimethyl-4-(4-methylphenyl)sulfanyloxolan-2-one
CID 11843226
Sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate
CID 23699347

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one?
The IUPAC name of (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one (CID 11726922) is (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one is CC[C@]1(Sc2ccc(C)cc2)OC(=O)C(Cl)(Cl)[C@@H]1C.
What is the InChIKey of (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one?
The InChIKey is GEKYPRJGBZIBEM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H16Cl2O2S/c1-4-13(10(3)14(15,16)12(17)18-13)19-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one?
(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one has a molecular weight of 319.25 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 11726922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).