2-acetylsulfanyl-4-methylhexanoic acid

C9H16O3S — CID 87743029

IUPAC2-acetylsulfanyl-4-methylhexanoic acid
SMILESCCC(C)CC(SC(C)=O)C(=O)O
InChIInChI=1S/C9H16O3S/c1-4-6(2)5-8(9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyMMOXCNNLKYBUFC-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.16
Rot. Bonds5

About 2-acetylsulfanyl-4-methylhexanoic acid

2-acetylsulfanyl-4-methylhexanoic acid (PubChem CID 87743029) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-acetylsulfanyl-4-methylhexanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-4-methylhexanoic acid
PubChem CID87743029
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-acetylsulfanyl-4-methylhexanoic acid
SMILESCCC(C)CC(SC(C)=O)C(=O)O
InChIInChI=1S/C9H16O3S/c1-4-6(2)5-8(9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyMMOXCNNLKYBUFC-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-4-methylhexanoic acid?
The IUPAC name of 2-acetylsulfanyl-4-methylhexanoic acid (CID 87743029) is 2-acetylsulfanyl-4-methylhexanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-4-methylhexanoic acid?
The canonical SMILES for 2-acetylsulfanyl-4-methylhexanoic acid is CCC(C)CC(SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-4-methylhexanoic acid?
The InChIKey is MMOXCNNLKYBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-6(2)5-8(9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-acetylsulfanyl-4-methylhexanoic acid?
2-acetylsulfanyl-4-methylhexanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-4-methylhexanoic acid is sourced from PubChem (CID 87743029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).