(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one

C10H10O2S — CID 129409047

IUPAC(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one
SMILESCc1ccc([C@H]2OC(=O)CS2)cc1
InChIInChI=1S/C10H10O2S/c1-7-2-4-8(5-3-7)10-12-9(11)6-13-10/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyRBGQLDUMNFYWCE-JTQLQIEISA-N
MW194.25 g/mol
LogP2.28
Rot. Bonds1

About (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one

(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one (PubChem CID 129409047) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one
PubChem CID129409047
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one
SMILESCc1ccc([C@H]2OC(=O)CS2)cc1
InChIInChI=1S/C10H10O2S/c1-7-2-4-8(5-3-7)10-12-9(11)6-13-10/h2-5,10H,6H2,1H3/t10-/m0/s1
InChIKeyRBGQLDUMNFYWCE-JTQLQIEISA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one?
The IUPAC name of (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one (CID 129409047) is (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one?
The canonical SMILES for (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one is Cc1ccc([C@H]2OC(=O)CS2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one?
The InChIKey is RBGQLDUMNFYWCE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10O2S/c1-7-2-4-8(5-3-7)10-12-9(11)6-13-10/h2-5,10H,6H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one?
(2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one has a molecular weight of 194.25 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-1,3-oxathiolan-5-one is sourced from PubChem (CID 129409047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).