3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid

C12H14O3S — CID 57168642

IUPAC3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid
SMILES[2H]c1cc(C)ccc1C(=O)SCC(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3,(H,13,14)/i5D
InChIKeySDCYUYGPHDDHDC-UICOGKGYSA-N
MW239.31 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid

3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid (PubChem CID 57168642) has the molecular formula C12H14O3S and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid
PubChem CID57168642
Molecular FormulaC12H14O3S
Molecular Weight239.31 g/mol
Exact Mass239.07
IUPAC Name3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid
SMILES[2H]c1cc(C)ccc1C(=O)SCC(C)C(=O)O
InChIInChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3,(H,13,14)/i5D
InChIKeySDCYUYGPHDDHDC-UICOGKGYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate
CID 23347620
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
2-methylpropanoic acid;1,4-xylene
CID 142846820
2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
CID 82324747
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
2-methyl-3-(3-phenylprop-2-ynylsulfanyl)propanoic acid
CID 64916277
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 71374402
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
CID 102062575

Frequently Asked Questions

What is the IUPAC name of 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid (CID 57168642) is 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid is [2H]c1cc(C)ccc1C(=O)SCC(C)C(=O)O.
What is the InChIKey of 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is SDCYUYGPHDDHDC-UICOGKGYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3,(H,13,14)/i5D.
What are the key properties of 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid?
3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 57168642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).