4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid

C11H18O3S — CID 146591192

IUPAC4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)SCC1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-11(2,6-4-9)10(13)14/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyPAKZPOVQEAMOIY-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.55
Rot. Bonds3

About 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid

4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid (PubChem CID 146591192) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid
PubChem CID146591192
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)SCC1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-11(2,6-4-9)10(13)14/h9H,3-7H2,1-2H3,(H,13,14)
InChIKeyPAKZPOVQEAMOIY-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.55
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 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid (CID 146591192) is 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid is CC(=O)SCC1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PAKZPOVQEAMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(12)15-7-9-3-5-11(2,6-4-9)10(13)14/h9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid?
4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 230.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146591192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).