(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one

C17H16O2S — CID 10708196

IUPAC(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
SMILESCc1ccc(S[C@@H]2CC(=O)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c1-12-7-9-14(10-8-12)20-15-11-16(18)19-17(15)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3/t15-,17+/m1/s1
InChIKeyNMMIWQSNAIKRLB-WBVHZDCISA-N
MW284.38 g/mol
LogP4.14
Rot. Bonds3

About (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one

(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one (PubChem CID 10708196) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
PubChem CID10708196
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
SMILESCc1ccc(S[C@@H]2CC(=O)O[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H16O2S/c1-12-7-9-14(10-8-12)20-15-11-16(18)19-17(15)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3/t15-,17+/m1/s1
InChIKeyNMMIWQSNAIKRLB-WBVHZDCISA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one?
The IUPAC name of (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one (CID 10708196) is (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one?
The canonical SMILES for (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one is Cc1ccc(S[C@@H]2CC(=O)O[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one?
The InChIKey is NMMIWQSNAIKRLB-WBVHZDCISA-N. The full InChI is InChI=1S/C17H16O2S/c1-12-7-9-14(10-8-12)20-15-11-16(18)19-17(15)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3/t15-,17+/m1/s1.
What are the key properties of (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one?
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one has a molecular weight of 284.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one is sourced from PubChem (CID 10708196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).