butyl 3-methylsulfanylpropanoate

C8H16O2S — CID 16751161

IUPACbutyl 3-methylsulfanylpropanoate
SMILESCCCCOC(=O)CCSC
InChIInChI=1S/C8H16O2S/c1-3-4-6-10-8(9)5-7-11-2/h3-7H2,1-2H3
InChIKeyAOUVGXHIHWHVEM-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds6

About butyl 3-methylsulfanylpropanoate

butyl 3-methylsulfanylpropanoate (PubChem CID 16751161) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is butyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-methylsulfanylpropanoate
PubChem CID16751161
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namebutyl 3-methylsulfanylpropanoate
SMILESCCCCOC(=O)CCSC
InChIInChI=1S/C8H16O2S/c1-3-4-6-10-8(9)5-7-11-2/h3-7H2,1-2H3
InChIKeyAOUVGXHIHWHVEM-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-methylsulfanylpropanoate?
The IUPAC name of butyl 3-methylsulfanylpropanoate (CID 16751161) is butyl 3-methylsulfanylpropanoate.
What is the SMILES notation for butyl 3-methylsulfanylpropanoate?
The canonical SMILES for butyl 3-methylsulfanylpropanoate is CCCCOC(=O)CCSC.
What is the InChIKey of butyl 3-methylsulfanylpropanoate?
The InChIKey is AOUVGXHIHWHVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-6-10-8(9)5-7-11-2/h3-7H2,1-2H3.
What are the key properties of butyl 3-methylsulfanylpropanoate?
butyl 3-methylsulfanylpropanoate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 16751161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).