pentyl 3-methylsulfanylpropanoate

C9H18O2S — CID 548370

IUPACpentyl 3-methylsulfanylpropanoate
SMILESCCCCCOC(=O)CCSC
InChIInChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3
InChIKeyVSCXQPTWKZWPQB-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds7

About pentyl 3-methylsulfanylpropanoate

pentyl 3-methylsulfanylpropanoate (PubChem CID 548370) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is pentyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Namepentyl 3-methylsulfanylpropanoate
PubChem CID548370
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namepentyl 3-methylsulfanylpropanoate
SMILESCCCCCOC(=O)CCSC
InChIInChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3
InChIKeyVSCXQPTWKZWPQB-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
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 pentyl 3-methylsulfanylpropanoate?
The IUPAC name of pentyl 3-methylsulfanylpropanoate (CID 548370) is pentyl 3-methylsulfanylpropanoate.
What is the SMILES notation for pentyl 3-methylsulfanylpropanoate?
The canonical SMILES for pentyl 3-methylsulfanylpropanoate is CCCCCOC(=O)CCSC.
What is the InChIKey of pentyl 3-methylsulfanylpropanoate?
The InChIKey is VSCXQPTWKZWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3.
What are the key properties of pentyl 3-methylsulfanylpropanoate?
pentyl 3-methylsulfanylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 548370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).