2-methylidene-6-sulfanylhexanoic acid

C7H12O2S — CID 54463131

IUPAC2-methylidene-6-sulfanylhexanoic acid
SMILESC=C(CCCCS)C(=O)O
InChIInChI=1S/C7H12O2S/c1-6(7(8)9)4-2-3-5-10/h10H,1-5H2,(H,8,9)
InChIKeyXCZVVCJWVNXTKR-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.73
Rot. Bonds5

About 2-methylidene-6-sulfanylhexanoic acid

2-methylidene-6-sulfanylhexanoic acid (PubChem CID 54463131) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-methylidene-6-sulfanylhexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-sulfanylhexanoic acid
PubChem CID54463131
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-methylidene-6-sulfanylhexanoic acid
SMILESC=C(CCCCS)C(=O)O
InChIInChI=1S/C7H12O2S/c1-6(7(8)9)4-2-3-5-10/h10H,1-5H2,(H,8,9)
InChIKeyXCZVVCJWVNXTKR-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-sulfanylhexanoic acid?
The IUPAC name of 2-methylidene-6-sulfanylhexanoic acid (CID 54463131) is 2-methylidene-6-sulfanylhexanoic acid.
What is the SMILES notation for 2-methylidene-6-sulfanylhexanoic acid?
The canonical SMILES for 2-methylidene-6-sulfanylhexanoic acid is C=C(CCCCS)C(=O)O.
What is the InChIKey of 2-methylidene-6-sulfanylhexanoic acid?
The InChIKey is XCZVVCJWVNXTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(7(8)9)4-2-3-5-10/h10H,1-5H2,(H,8,9).
What are the key properties of 2-methylidene-6-sulfanylhexanoic acid?
2-methylidene-6-sulfanylhexanoic acid has a molecular weight of 160.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-sulfanylhexanoic acid is sourced from PubChem (CID 54463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).