2-acetylsulfanyl-3,4-dimethylpentanoic acid

C9H16O3S — CID 22902046

IUPAC2-acetylsulfanyl-3,4-dimethylpentanoic acid
SMILESCC(=O)SC(C(=O)O)C(C)C(C)C
InChIInChI=1S/C9H16O3S/c1-5(2)6(3)8(9(11)12)13-7(4)10/h5-6,8H,1-4H3,(H,11,12)
InChIKeyMWKLQXCRFGCDRT-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.01
Rot. Bonds4

About 2-acetylsulfanyl-3,4-dimethylpentanoic acid

2-acetylsulfanyl-3,4-dimethylpentanoic acid (PubChem CID 22902046) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-acetylsulfanyl-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-3,4-dimethylpentanoic acid
PubChem CID22902046
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-acetylsulfanyl-3,4-dimethylpentanoic acid
SMILESCC(=O)SC(C(=O)O)C(C)C(C)C
InChIInChI=1S/C9H16O3S/c1-5(2)6(3)8(9(11)12)13-7(4)10/h5-6,8H,1-4H3,(H,11,12)
InChIKeyMWKLQXCRFGCDRT-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(2R)-2-[(2R)-thiiran-2-yl]pentanoic acid
CID 145950532
(2R)-4-methyl-2-[(2R)-thiiran-2-yl]pentanoic acid
CID 145955234
(2R)-4-methyl-2-[(2S)-thiiran-2-yl]pentanoic acid
CID 145959621
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
5-Pentylsulfanylpentanoic acid
CID 88380687
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
4-Methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoic acid
CID 87340067
2-(3-Fluoropropylsulfinyl)-4-methylpentanoic acid
CID 87340170
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-3,4-dimethylpentanoic acid?
The IUPAC name of 2-acetylsulfanyl-3,4-dimethylpentanoic acid (CID 22902046) is 2-acetylsulfanyl-3,4-dimethylpentanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-3,4-dimethylpentanoic acid?
The canonical SMILES for 2-acetylsulfanyl-3,4-dimethylpentanoic acid is CC(=O)SC(C(=O)O)C(C)C(C)C.
What is the InChIKey of 2-acetylsulfanyl-3,4-dimethylpentanoic acid?
The InChIKey is MWKLQXCRFGCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-5(2)6(3)8(9(11)12)13-7(4)10/h5-6,8H,1-4H3,(H,11,12).
What are the key properties of 2-acetylsulfanyl-3,4-dimethylpentanoic acid?
2-acetylsulfanyl-3,4-dimethylpentanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-3,4-dimethylpentanoic acid is sourced from PubChem (CID 22902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).