2-prop-2-enylsulfanylhexanoic acid

C9H16O2S — CID 56844160

IUPAC2-prop-2-enylsulfanylhexanoic acid
SMILESC=CCSC(CCCC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-5-6-8(9(10)11)12-7-4-2/h4,8H,2-3,5-7H2,1H3,(H,10,11)
InChIKeyHDZYYEZHGDFTSO-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.55
Rot. Bonds7

About 2-prop-2-enylsulfanylhexanoic acid

2-prop-2-enylsulfanylhexanoic acid (PubChem CID 56844160) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-prop-2-enylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-prop-2-enylsulfanylhexanoic acid
PubChem CID56844160
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-prop-2-enylsulfanylhexanoic acid
SMILESC=CCSC(CCCC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-5-6-8(9(10)11)12-7-4-2/h4,8H,2-3,5-7H2,1H3,(H,10,11)
InChIKeyHDZYYEZHGDFTSO-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-prop-2-enylsulfanylhexanoic 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 2-prop-2-enylsulfanylhexanoic acid?
The IUPAC name of 2-prop-2-enylsulfanylhexanoic acid (CID 56844160) is 2-prop-2-enylsulfanylhexanoic acid.
What is the SMILES notation for 2-prop-2-enylsulfanylhexanoic acid?
The canonical SMILES for 2-prop-2-enylsulfanylhexanoic acid is C=CCSC(CCCC)C(=O)O.
What is the InChIKey of 2-prop-2-enylsulfanylhexanoic acid?
The InChIKey is HDZYYEZHGDFTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-5-6-8(9(10)11)12-7-4-2/h4,8H,2-3,5-7H2,1H3,(H,10,11).
What are the key properties of 2-prop-2-enylsulfanylhexanoic acid?
2-prop-2-enylsulfanylhexanoic acid has a molecular weight of 188.29 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanylhexanoic acid is sourced from PubChem (CID 56844160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).