2-(acetylsulfanylmethyl)-4-methylpentanoic acid

C9H16O3S — CID 13017557

IUPAC2-(acetylsulfanylmethyl)-4-methylpentanoic acid
SMILESCC(=O)SCC(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(2)4-8(9(11)12)5-13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyAVFUGXZVSMKHDL-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.01
Rot. Bonds5

About 2-(acetylsulfanylmethyl)-4-methylpentanoic acid

2-(acetylsulfanylmethyl)-4-methylpentanoic acid (PubChem CID 13017557) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-4-methylpentanoic acid
PubChem CID13017557
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(acetylsulfanylmethyl)-4-methylpentanoic acid
SMILESCC(=O)SCC(CC(C)C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-6(2)4-8(9(11)12)5-13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyAVFUGXZVSMKHDL-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.01
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

3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
CID 12769074
2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetic acid
CID 12769072
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
(2R)-2-(fluoromethyl)-4-methylpentanoic acid
CID 129304901
(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid
CID 88779905
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-4-methylpentanoic acid (CID 13017557) is 2-(acetylsulfanylmethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-4-methylpentanoic acid is CC(=O)SCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-4-methylpentanoic acid?
The InChIKey is AVFUGXZVSMKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(2)4-8(9(11)12)5-13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(acetylsulfanylmethyl)-4-methylpentanoic acid?
2-(acetylsulfanylmethyl)-4-methylpentanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-4-methylpentanoic acid is sourced from PubChem (CID 13017557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).