methylsulfanyl butanoate

C5H10O2S — CID 19823115

IUPACmethylsulfanyl butanoate
SMILESCCCC(=O)OSC
InChIInChI=1S/C5H10O2S/c1-3-4-5(6)7-8-2/h3-4H2,1-2H3
InChIKeyCHZDKGJAJYJJRX-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.61
Rot. Bonds3

About methylsulfanyl butanoate

methylsulfanyl butanoate (PubChem CID 19823115) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is methylsulfanyl butanoate.

Molecular Properties

Compound Namemethylsulfanyl butanoate
PubChem CID19823115
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Namemethylsulfanyl butanoate
SMILESCCCC(=O)OSC
InChIInChI=1S/C5H10O2S/c1-3-4-5(6)7-8-2/h3-4H2,1-2H3
InChIKeyCHZDKGJAJYJJRX-UHFFFAOYSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanyl butanoate?
The IUPAC name of methylsulfanyl butanoate (CID 19823115) is methylsulfanyl butanoate.
What is the SMILES notation for methylsulfanyl butanoate?
The canonical SMILES for methylsulfanyl butanoate is CCCC(=O)OSC.
What is the InChIKey of methylsulfanyl butanoate?
The InChIKey is CHZDKGJAJYJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-4-5(6)7-8-2/h3-4H2,1-2H3.
What are the key properties of methylsulfanyl butanoate?
methylsulfanyl butanoate has a molecular weight of 134.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl butanoate is sourced from PubChem (CID 19823115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).