2-acetylsulfanyl-3-cyclohexylpropanoic acid

C11H18O3S — CID 18915936

IUPAC2-acetylsulfanyl-3-cyclohexylpropanoic acid
SMILESCC(=O)SC(CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H18O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h9-10H,2-7H2,1H3,(H,13,14)
InChIKeyJMIOCMGVQBVERN-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.69
Rot. Bonds4

About 2-acetylsulfanyl-3-cyclohexylpropanoic acid

2-acetylsulfanyl-3-cyclohexylpropanoic acid (PubChem CID 18915936) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-acetylsulfanyl-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-3-cyclohexylpropanoic acid
PubChem CID18915936
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-acetylsulfanyl-3-cyclohexylpropanoic acid
SMILESCC(=O)SC(CC1CCCCC1)C(=O)O
InChIInChI=1S/C11H18O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h9-10H,2-7H2,1H3,(H,13,14)
InChIKeyJMIOCMGVQBVERN-UHFFFAOYSA-N
XLogP2.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.69
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-3-cyclohexylpropanoic acid?
The IUPAC name of 2-acetylsulfanyl-3-cyclohexylpropanoic acid (CID 18915936) is 2-acetylsulfanyl-3-cyclohexylpropanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-3-cyclohexylpropanoic acid?
The canonical SMILES for 2-acetylsulfanyl-3-cyclohexylpropanoic acid is CC(=O)SC(CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-3-cyclohexylpropanoic acid?
The InChIKey is JMIOCMGVQBVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h9-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-acetylsulfanyl-3-cyclohexylpropanoic acid?
2-acetylsulfanyl-3-cyclohexylpropanoic acid has a molecular weight of 230.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-3-cyclohexylpropanoic acid is sourced from PubChem (CID 18915936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).