3-ethenyl-2-methylsulfanylheptanoic acid

C10H18O2S — CID 88773591

IUPAC3-ethenyl-2-methylsulfanylheptanoic acid
SMILESC=CC(CCCC)C(SC)C(=O)O
InChIInChI=1S/C10H18O2S/c1-4-6-7-8(5-2)9(13-3)10(11)12/h5,8-9H,2,4,6-7H2,1,3H3,(H,11,12)
InChIKeyLQKDVNHXTBNAJF-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.80
Rot. Bonds7

About 3-ethenyl-2-methylsulfanylheptanoic acid

3-ethenyl-2-methylsulfanylheptanoic acid (PubChem CID 88773591) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-ethenyl-2-methylsulfanylheptanoic acid.

Molecular Properties

Compound Name3-ethenyl-2-methylsulfanylheptanoic acid
PubChem CID88773591
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-ethenyl-2-methylsulfanylheptanoic acid
SMILESC=CC(CCCC)C(SC)C(=O)O
InChIInChI=1S/C10H18O2S/c1-4-6-7-8(5-2)9(13-3)10(11)12/h5,8-9H,2,4,6-7H2,1,3H3,(H,11,12)
InChIKeyLQKDVNHXTBNAJF-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethenyl-2-methylsulfanylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-methylsulfanylheptanoic acid?
The IUPAC name of 3-ethenyl-2-methylsulfanylheptanoic acid (CID 88773591) is 3-ethenyl-2-methylsulfanylheptanoic acid.
What is the SMILES notation for 3-ethenyl-2-methylsulfanylheptanoic acid?
The canonical SMILES for 3-ethenyl-2-methylsulfanylheptanoic acid is C=CC(CCCC)C(SC)C(=O)O.
What is the InChIKey of 3-ethenyl-2-methylsulfanylheptanoic acid?
The InChIKey is LQKDVNHXTBNAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-6-7-8(5-2)9(13-3)10(11)12/h5,8-9H,2,4,6-7H2,1,3H3,(H,11,12).
What are the key properties of 3-ethenyl-2-methylsulfanylheptanoic acid?
3-ethenyl-2-methylsulfanylheptanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-methylsulfanylheptanoic acid is sourced from PubChem (CID 88773591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).