4-sulfanylnon-5-enoic acid

C9H16O2S — CID 91494199

IUPAC4-sulfanylnon-5-enoic acid
SMILESCCCC=CC(S)CCC(=O)O
InChIInChI=1S/C9H16O2S/c1-2-3-4-5-8(12)6-7-9(10)11/h4-5,8,12H,2-3,6-7H2,1H3,(H,10,11)
InChIKeyMSKFJNZSMKOJAK-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.51
Rot. Bonds6

About 4-sulfanylnon-5-enoic acid

4-sulfanylnon-5-enoic acid (PubChem CID 91494199) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-sulfanylnon-5-enoic acid.

Molecular Properties

Compound Name4-sulfanylnon-5-enoic acid
PubChem CID91494199
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-sulfanylnon-5-enoic acid
SMILESCCCC=CC(S)CCC(=O)O
InChIInChI=1S/C9H16O2S/c1-2-3-4-5-8(12)6-7-9(10)11/h4-5,8,12H,2-3,6-7H2,1H3,(H,10,11)
InChIKeyMSKFJNZSMKOJAK-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-propylhept-3-enoic acid
CID 156873646
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(10E,14Z)-12-hydroxyoctadeca-10,14-dienoic acid
CID 135368928
(E)-undec-7-enoic acid
CID 5312729
(E)-tetracos-20-enoic acid
CID 171117693
(Z)-2-butylhept-3-enoic acid
CID 166071483
(Z)-8-pentacosanoyloxytridec-9-enoic acid
CID 138191282
(Z)-8-hexacosanoyloxytridec-9-enoic acid
CID 138282371
(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
CID 88647588
6-methyltetracos-4-enoic acid
CID 173102051
(Z)-6-methylhept-4-enoic acid
CID 55298227

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylnon-5-enoic acid?
The IUPAC name of 4-sulfanylnon-5-enoic acid (CID 91494199) is 4-sulfanylnon-5-enoic acid.
What is the SMILES notation for 4-sulfanylnon-5-enoic acid?
The canonical SMILES for 4-sulfanylnon-5-enoic acid is CCCC=CC(S)CCC(=O)O.
What is the InChIKey of 4-sulfanylnon-5-enoic acid?
The InChIKey is MSKFJNZSMKOJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-3-4-5-8(12)6-7-9(10)11/h4-5,8,12H,2-3,6-7H2,1H3,(H,10,11).
What are the key properties of 4-sulfanylnon-5-enoic acid?
4-sulfanylnon-5-enoic acid has a molecular weight of 188.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylnon-5-enoic acid is sourced from PubChem (CID 91494199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).