6-ethenylsulfanylhex-5-enoic acid

C8H12O2S — CID 86113764

IUPAC6-ethenylsulfanylhex-5-enoic acid
SMILESC=CSC=CCCCC(=O)O
InChIInChI=1S/C8H12O2S/c1-2-11-7-5-3-4-6-8(9)10/h2,5,7H,1,3-4,6H2,(H,9,10)
InChIKeyHXYLMVGMFIRJAA-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.63
Rot. Bonds6

About 6-ethenylsulfanylhex-5-enoic acid

6-ethenylsulfanylhex-5-enoic acid (PubChem CID 86113764) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 6-ethenylsulfanylhex-5-enoic acid.

Molecular Properties

Compound Name6-ethenylsulfanylhex-5-enoic acid
PubChem CID86113764
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name6-ethenylsulfanylhex-5-enoic acid
SMILESC=CSC=CCCCC(=O)O
InChIInChI=1S/C8H12O2S/c1-2-11-7-5-3-4-6-8(9)10/h2,5,7H,1,3-4,6H2,(H,9,10)
InChIKeyHXYLMVGMFIRJAA-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethenylsulfanylhex-5-enoic acid?
The IUPAC name of 6-ethenylsulfanylhex-5-enoic acid (CID 86113764) is 6-ethenylsulfanylhex-5-enoic acid.
What is the SMILES notation for 6-ethenylsulfanylhex-5-enoic acid?
The canonical SMILES for 6-ethenylsulfanylhex-5-enoic acid is C=CSC=CCCCC(=O)O.
What is the InChIKey of 6-ethenylsulfanylhex-5-enoic acid?
The InChIKey is HXYLMVGMFIRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-11-7-5-3-4-6-8(9)10/h2,5,7H,1,3-4,6H2,(H,9,10).
What are the key properties of 6-ethenylsulfanylhex-5-enoic acid?
6-ethenylsulfanylhex-5-enoic acid has a molecular weight of 172.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenylsulfanylhex-5-enoic acid is sourced from PubChem (CID 86113764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).