methyl 3-butylsulfanylpropanoate

C8H16O2S — CID 560521

IUPACmethyl 3-butylsulfanylpropanoate
SMILESCCCCSCCC(=O)OC
InChIInChI=1S/C8H16O2S/c1-3-4-6-11-7-5-8(9)10-2/h3-7H2,1-2H3
InChIKeyACCUSPXLMBBGCR-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds6

About methyl 3-butylsulfanylpropanoate

methyl 3-butylsulfanylpropanoate (PubChem CID 560521) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is methyl 3-butylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-butylsulfanylpropanoate
PubChem CID560521
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namemethyl 3-butylsulfanylpropanoate
SMILESCCCCSCCC(=O)OC
InChIInChI=1S/C8H16O2S/c1-3-4-6-11-7-5-8(9)10-2/h3-7H2,1-2H3
InChIKeyACCUSPXLMBBGCR-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 methyl 3-butylsulfanylpropanoate?
The IUPAC name of methyl 3-butylsulfanylpropanoate (CID 560521) is methyl 3-butylsulfanylpropanoate.
What is the SMILES notation for methyl 3-butylsulfanylpropanoate?
The canonical SMILES for methyl 3-butylsulfanylpropanoate is CCCCSCCC(=O)OC.
What is the InChIKey of methyl 3-butylsulfanylpropanoate?
The InChIKey is ACCUSPXLMBBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-6-11-7-5-8(9)10-2/h3-7H2,1-2H3.
What are the key properties of methyl 3-butylsulfanylpropanoate?
methyl 3-butylsulfanylpropanoate 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 methyl 3-butylsulfanylpropanoate is sourced from PubChem (CID 560521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).