3-hydroxy-7-sulfanylhept-4-enoic acid

C7H12O3S — CID 76540207

IUPAC3-hydroxy-7-sulfanylhept-4-enoic acid
SMILESO=C(O)CC(O)C=CCCS
InChIInChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)
InChIKeyUNSBLAMOMWTOIP-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.70
Rot. Bonds5

About 3-hydroxy-7-sulfanylhept-4-enoic acid

3-hydroxy-7-sulfanylhept-4-enoic acid (PubChem CID 76540207) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-hydroxy-7-sulfanylhept-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-7-sulfanylhept-4-enoic acid
PubChem CID76540207
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-hydroxy-7-sulfanylhept-4-enoic acid
SMILESO=C(O)CC(O)C=CCCS
InChIInChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)
InChIKeyUNSBLAMOMWTOIP-UHFFFAOYSA-N
XLogP0.70
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-sulfanylhept-4-enoic acid?
The IUPAC name of 3-hydroxy-7-sulfanylhept-4-enoic acid (CID 76540207) is 3-hydroxy-7-sulfanylhept-4-enoic acid.
What is the SMILES notation for 3-hydroxy-7-sulfanylhept-4-enoic acid?
The canonical SMILES for 3-hydroxy-7-sulfanylhept-4-enoic acid is O=C(O)CC(O)C=CCCS.
What is the InChIKey of 3-hydroxy-7-sulfanylhept-4-enoic acid?
The InChIKey is UNSBLAMOMWTOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10).
What are the key properties of 3-hydroxy-7-sulfanylhept-4-enoic acid?
3-hydroxy-7-sulfanylhept-4-enoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-sulfanylhept-4-enoic acid is sourced from PubChem (CID 76540207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).