3-oxo-4-prop-2-enylsulfanylhexanoic acid

C9H14O3S — CID 88698445

IUPAC3-oxo-4-prop-2-enylsulfanylhexanoic acid
SMILESC=CCSC(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H14O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12)
InChIKeyGKITVRYOFUKIAI-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.73
Rot. Bonds7

About 3-oxo-4-prop-2-enylsulfanylhexanoic acid

3-oxo-4-prop-2-enylsulfanylhexanoic acid (PubChem CID 88698445) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 3-oxo-4-prop-2-enylsulfanylhexanoic acid.

Molecular Properties

Compound Name3-oxo-4-prop-2-enylsulfanylhexanoic acid
PubChem CID88698445
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name3-oxo-4-prop-2-enylsulfanylhexanoic acid
SMILESC=CCSC(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H14O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12)
InChIKeyGKITVRYOFUKIAI-UHFFFAOYSA-N
XLogP1.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-prop-2-enylsulfanylhexanoic acid?
The IUPAC name of 3-oxo-4-prop-2-enylsulfanylhexanoic acid (CID 88698445) is 3-oxo-4-prop-2-enylsulfanylhexanoic acid.
What is the SMILES notation for 3-oxo-4-prop-2-enylsulfanylhexanoic acid?
The canonical SMILES for 3-oxo-4-prop-2-enylsulfanylhexanoic acid is C=CCSC(CC)C(=O)CC(=O)O.
What is the InChIKey of 3-oxo-4-prop-2-enylsulfanylhexanoic acid?
The InChIKey is GKITVRYOFUKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-5-13-8(4-2)7(10)6-9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 3-oxo-4-prop-2-enylsulfanylhexanoic acid?
3-oxo-4-prop-2-enylsulfanylhexanoic acid has a molecular weight of 202.27 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-prop-2-enylsulfanylhexanoic acid is sourced from PubChem (CID 88698445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).