3-acetylsulfanylpropyl acetate

C7H12O3S — CID 42635269

IUPAC3-acetylsulfanylpropyl acetate
SMILESCC(=O)OCCCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
InChIKeyBKMVQCDMSWNGMK-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds4

About 3-acetylsulfanylpropyl acetate

3-acetylsulfanylpropyl acetate (PubChem CID 42635269) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-acetylsulfanylpropyl acetate.

Molecular Properties

Compound Name3-acetylsulfanylpropyl acetate
PubChem CID42635269
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-acetylsulfanylpropyl acetate
SMILESCC(=O)OCCCSC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
InChIKeyBKMVQCDMSWNGMK-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanylpropyl acetate?
The IUPAC name of 3-acetylsulfanylpropyl acetate (CID 42635269) is 3-acetylsulfanylpropyl acetate.
What is the SMILES notation for 3-acetylsulfanylpropyl acetate?
The canonical SMILES for 3-acetylsulfanylpropyl acetate is CC(=O)OCCCSC(C)=O.
What is the InChIKey of 3-acetylsulfanylpropyl acetate?
The InChIKey is BKMVQCDMSWNGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3.
What are the key properties of 3-acetylsulfanylpropyl acetate?
3-acetylsulfanylpropyl acetate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanylpropyl acetate is sourced from PubChem (CID 42635269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).