2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid

C12H15NO2S — CID 3036184

IUPAC2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
SMILESCc1ccccc1CCC(=O)NCC(=O)S
InChIInChI=1S/C12H15NO2S/c1-9-4-2-3-5-10(9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVBUPPTSZSYEBML-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.50
Rot. Bonds5

About 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid

2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid (PubChem CID 3036184) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
PubChem CID3036184
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid
SMILESCc1ccccc1CCC(=O)NCC(=O)S
InChIInChI=1S/C12H15NO2S/c1-9-4-2-3-5-10(9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyVBUPPTSZSYEBML-UHFFFAOYSA-N
XLogP1.50
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N'-(3-aminopropanoyl)-3-(2-methylphenyl)propanehydrazide
CID 94268169
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-(2-bromo-2-phenylethyl)-3-(2-methylphenyl)propanamide
CID 114308227
N-(3-ethyl-2-hydroxypentyl)-3-(2-methylphenyl)propanamide
CID 103658237
N-(2-amino-2-ethylbutyl)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119643019
N-ethoxy-3-(2-methylphenyl)propanamide
CID 63290155
N-(azetidin-3-yl)-3-(2-methylphenyl)propanamide
CID 66186748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid?
The IUPAC name of 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid (CID 3036184) is 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid.
What is the SMILES notation for 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid?
The canonical SMILES for 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid is Cc1ccccc1CCC(=O)NCC(=O)S.
What is the InChIKey of 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid?
The InChIKey is VBUPPTSZSYEBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9-4-2-3-5-10(9)6-7-11(14)13-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid?
2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid has a molecular weight of 237.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)propanoylamino]ethanethioic S-acid is sourced from PubChem (CID 3036184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).