2-(acetylsulfanylmethyl)pent-3-enoic acid

C8H12O3S — CID 152760636

IUPAC2-(acetylsulfanylmethyl)pent-3-enoic acid
SMILESCC=CC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O3S/c1-3-4-7(8(10)11)5-12-6(2)9/h3-4,7H,5H2,1-2H3,(H,10,11)
InChIKeyAIVRLNRYHZVIEO-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.54
Rot. Bonds4

About 2-(acetylsulfanylmethyl)pent-3-enoic acid

2-(acetylsulfanylmethyl)pent-3-enoic acid (PubChem CID 152760636) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)pent-3-enoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)pent-3-enoic acid
PubChem CID152760636
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-(acetylsulfanylmethyl)pent-3-enoic acid
SMILESCC=CC(CSC(C)=O)C(=O)O
InChIInChI=1S/C8H12O3S/c1-3-4-7(8(10)11)5-12-6(2)9/h3-4,7H,5H2,1-2H3,(H,10,11)
InChIKeyAIVRLNRYHZVIEO-UHFFFAOYSA-N
XLogP1.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)pent-3-enoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)pent-3-enoic acid (CID 152760636) is 2-(acetylsulfanylmethyl)pent-3-enoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)pent-3-enoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)pent-3-enoic acid is CC=CC(CSC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)pent-3-enoic acid?
The InChIKey is AIVRLNRYHZVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-4-7(8(10)11)5-12-6(2)9/h3-4,7H,5H2,1-2H3,(H,10,11).
What are the key properties of 2-(acetylsulfanylmethyl)pent-3-enoic acid?
2-(acetylsulfanylmethyl)pent-3-enoic acid has a molecular weight of 188.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)pent-3-enoic acid is sourced from PubChem (CID 152760636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).