S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate

C11H12O2S — CID 143157663

IUPACS-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)11(13)7-14-9(2)12/h3-6H,7H2,1-2H3
InChIKeyLPAPHMKXHGYZNM-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.46
Rot. Bonds3

About S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate

S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate (PubChem CID 143157663) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
PubChem CID143157663
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC NameS-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)11(13)7-14-9(2)12/h3-6H,7H2,1-2H3
InChIKeyLPAPHMKXHGYZNM-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(acetylsulfanylmethyl)-4-(3-methylphenyl)-4-oxobutanoic acid
CID 139730460
2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
CID 14144959
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methylphenyl)ethanone
CID 55058139
2-(4-fluorophenyl)sulfanyl-1-(3-methylphenyl)ethanone
CID 43802304
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-2-(4-propan-2-ylphenyl)sulfanylethanone
CID 43802265
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
bis(3-methylphenyl)methanone
CID 17848
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
3-(4-hydroxy-4-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 81103969

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate (CID 143157663) is S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1cccc(C)c1.
What is the InChIKey of S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate?
The InChIKey is LPAPHMKXHGYZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-8-4-3-5-10(6-8)11(13)7-14-9(2)12/h3-6H,7H2,1-2H3.
What are the key properties of S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate?
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate has a molecular weight of 208.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).