(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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Related Compounds

4-methyl-2-propan-2-ylthiolan-3-one
CID 70105284
3-acetyl-1,4-oxathian-2-one
CID 45086180
methyl 3-imino-4-methylthiolane-2-carboxylate
CID 57177396
methyl 4-chloro-3-oxothiolane-2-carboxylate
CID 18434771
(3R,5S)-3,5-dimethyldithian-4-one
CID 91750208
5-methyl-1,3-thiazinane-2,4-dione
CID 13448592
methyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 21262188
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
ethane;4-methyl-1,2-thiazolidin-3-one
CID 54492728
1-(2,3-dimethyl-1,3-thiazolidin-4-yl)ethanone;ethane
CID 145087578
1-acetyl-3-methylpyrrolidine-2,5-dione;ethane
CID 143333871
1-(3-methyl-2,3-dihydro-1-benzothiophen-6-yl)propan-2-one
CID 117203686

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).