(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one

C16H18O3S — CID 10732260

IUPAC(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
SMILESO=C1C[C@@H](Sc2ccccc2)[C@H](C2CCCCC2=O)O1
InChIInChI=1S/C16H18O3S/c17-13-9-5-4-8-12(13)16-14(10-15(18)19-16)20-11-6-2-1-3-7-11/h1-3,6-7,12,14,16H,4-5,8-10H2/t12?,14-,16+/m1/s1
InChIKeyOSZIXVLHBOMYJP-TUJLOAKASA-N
MW290.38 g/mol
LogP3.22
Rot. Bonds3

About (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one

(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one (PubChem CID 10732260) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
PubChem CID10732260
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
SMILESO=C1C[C@@H](Sc2ccccc2)[C@H](C2CCCCC2=O)O1
InChIInChI=1S/C16H18O3S/c17-13-9-5-4-8-12(13)16-14(10-15(18)19-16)20-11-6-2-1-3-7-11/h1-3,6-7,12,14,16H,4-5,8-10H2/t12?,14-,16+/m1/s1
InChIKeyOSZIXVLHBOMYJP-TUJLOAKASA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
Tetramic acid, 76
CID 91899484
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
3-(((3-Fluorophenyl)thio)methyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3h)-one
CID 137554871
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one?
The IUPAC name of (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one (CID 10732260) is (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one is O=C1C[C@@H](Sc2ccccc2)[C@H](C2CCCCC2=O)O1.
What is the InChIKey of (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one?
The InChIKey is OSZIXVLHBOMYJP-TUJLOAKASA-N. The full InChI is InChI=1S/C16H18O3S/c17-13-9-5-4-8-12(13)16-14(10-15(18)19-16)20-11-6-2-1-3-7-11/h1-3,6-7,12,14,16H,4-5,8-10H2/t12?,14-,16+/m1/s1.
What are the key properties of (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one?
(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one has a molecular weight of 290.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10732260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).