(2R,4S)-2-acetyl-4-methylthiolan-3-one

C7H10O2S — CID 98056298

IUPAC(2R,4S)-2-acetyl-4-methylthiolan-3-one
SMILESCC(=O)[C@H]1SC[C@@H](C)C1=O
InChIInChI=1S/C7H10O2S/c1-4-3-10-7(5(2)8)6(4)9/h4,7H,3H2,1-2H3/t4-,7-/m1/s1
InChIKeyDIDRMTPJWQJALM-CLZZGJSISA-N
MW158.22 g/mol
LogP0.90
Rot. Bonds1

About (2R,4S)-2-acetyl-4-methylthiolan-3-one

(2R,4S)-2-acetyl-4-methylthiolan-3-one (PubChem CID 98056298) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is (2R,4S)-2-acetyl-4-methylthiolan-3-one.

Molecular Properties

Compound Name(2R,4S)-2-acetyl-4-methylthiolan-3-one
PubChem CID98056298
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name(2R,4S)-2-acetyl-4-methylthiolan-3-one
SMILESCC(=O)[C@H]1SC[C@@H](C)C1=O
InChIInChI=1S/C7H10O2S/c1-4-3-10-7(5(2)8)6(4)9/h4,7H,3H2,1-2H3/t4-,7-/m1/s1
InChIKeyDIDRMTPJWQJALM-CLZZGJSISA-N
XLogP0.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-acetyl-4-methylthiolan-3-one?
The IUPAC name of (2R,4S)-2-acetyl-4-methylthiolan-3-one (CID 98056298) is (2R,4S)-2-acetyl-4-methylthiolan-3-one.
What is the SMILES notation for (2R,4S)-2-acetyl-4-methylthiolan-3-one?
The canonical SMILES for (2R,4S)-2-acetyl-4-methylthiolan-3-one is CC(=O)[C@H]1SC[C@@H](C)C1=O.
What is the InChIKey of (2R,4S)-2-acetyl-4-methylthiolan-3-one?
The InChIKey is DIDRMTPJWQJALM-CLZZGJSISA-N. The full InChI is InChI=1S/C7H10O2S/c1-4-3-10-7(5(2)8)6(4)9/h4,7H,3H2,1-2H3/t4-,7-/m1/s1.
What are the key properties of (2R,4S)-2-acetyl-4-methylthiolan-3-one?
(2R,4S)-2-acetyl-4-methylthiolan-3-one has a molecular weight of 158.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-acetyl-4-methylthiolan-3-one is sourced from PubChem (CID 98056298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).