acetylsulfanyl butanoate

C6H10O3S — CID 154382523

IUPACacetylsulfanyl butanoate
SMILESCCCC(=O)OSC(C)=O
InChIInChI=1S/C6H10O3S/c1-3-4-6(8)9-10-5(2)7/h3-4H2,1-2H3
InChIKeyGJHPJKVIIOHFFI-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.52
Rot. Bonds2

About acetylsulfanyl butanoate

acetylsulfanyl butanoate (PubChem CID 154382523) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is acetylsulfanyl butanoate.

Molecular Properties

Compound Nameacetylsulfanyl butanoate
PubChem CID154382523
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Nameacetylsulfanyl butanoate
SMILESCCCC(=O)OSC(C)=O
InChIInChI=1S/C6H10O3S/c1-3-4-6(8)9-10-5(2)7/h3-4H2,1-2H3
InChIKeyGJHPJKVIIOHFFI-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylsulfanyl butanoate?
The IUPAC name of acetylsulfanyl butanoate (CID 154382523) is acetylsulfanyl butanoate.
What is the SMILES notation for acetylsulfanyl butanoate?
The canonical SMILES for acetylsulfanyl butanoate is CCCC(=O)OSC(C)=O.
What is the InChIKey of acetylsulfanyl butanoate?
The InChIKey is GJHPJKVIIOHFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-4-6(8)9-10-5(2)7/h3-4H2,1-2H3.
What are the key properties of acetylsulfanyl butanoate?
acetylsulfanyl butanoate has a molecular weight of 162.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylsulfanyl butanoate is sourced from PubChem (CID 154382523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).