(4-oxo-3-sulfanylpentyl) acetate

C7H12O3S — CID 12626193

IUPAC(4-oxo-3-sulfanylpentyl) acetate
SMILESCC(=O)OCCC(S)C(C)=O
InChIInChI=1S/C7H12O3S/c1-5(8)7(11)3-4-10-6(2)9/h7,11H,3-4H2,1-2H3
InChIKeyICAPGZSMBJBEGH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.83
Rot. Bonds4

About (4-oxo-3-sulfanylpentyl) acetate

(4-oxo-3-sulfanylpentyl) acetate (PubChem CID 12626193) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (4-oxo-3-sulfanylpentyl) acetate.

Molecular Properties

Compound Name(4-oxo-3-sulfanylpentyl) acetate
PubChem CID12626193
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(4-oxo-3-sulfanylpentyl) acetate
SMILESCC(=O)OCCC(S)C(C)=O
InChIInChI=1S/C7H12O3S/c1-5(8)7(11)3-4-10-6(2)9/h7,11H,3-4H2,1-2H3
InChIKeyICAPGZSMBJBEGH-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-sulfanylpentyl) acetate?
The IUPAC name of (4-oxo-3-sulfanylpentyl) acetate (CID 12626193) is (4-oxo-3-sulfanylpentyl) acetate.
What is the SMILES notation for (4-oxo-3-sulfanylpentyl) acetate?
The canonical SMILES for (4-oxo-3-sulfanylpentyl) acetate is CC(=O)OCCC(S)C(C)=O.
What is the InChIKey of (4-oxo-3-sulfanylpentyl) acetate?
The InChIKey is ICAPGZSMBJBEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(8)7(11)3-4-10-6(2)9/h7,11H,3-4H2,1-2H3.
What are the key properties of (4-oxo-3-sulfanylpentyl) acetate?
(4-oxo-3-sulfanylpentyl) acetate has a molecular weight of 176.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-sulfanylpentyl) acetate is sourced from PubChem (CID 12626193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).