3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid

C13H22O2S — CID 149456940

IUPAC3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
SMILESCC1=CCC(C(C)(C)SCCC(=O)O)CC1
InChIInChI=1S/C13H22O2S/c1-10-4-6-11(7-5-10)13(2,3)16-9-8-12(14)15/h4,11H,5-9H2,1-3H3,(H,14,15)
InChIKeyYYSXKZKLTCFLJB-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.72
Rot. Bonds5

About 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid

3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid (PubChem CID 149456940) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
PubChem CID149456940
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid
SMILESCC1=CCC(C(C)(C)SCCC(=O)O)CC1
InChIInChI=1S/C13H22O2S/c1-10-4-6-11(7-5-10)13(2,3)16-9-8-12(14)15/h4,11H,5-9H2,1-3H3,(H,14,15)
InChIKeyYYSXKZKLTCFLJB-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid (CID 149456940) is 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid is CC1=CCC(C(C)(C)SCCC(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid?
The InChIKey is YYSXKZKLTCFLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-10-4-6-11(7-5-10)13(2,3)16-9-8-12(14)15/h4,11H,5-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid?
3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid has a molecular weight of 242.38 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclohex-3-en-1-yl)propan-2-ylsulfanyl]propanoic acid is sourced from PubChem (CID 149456940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).