3-methylsulfanylpropyl nonanoate

C13H26O2S — CID 91699133

IUPAC3-methylsulfanylpropyl nonanoate
SMILESCCCCCCCCC(=O)OCCCSC
InChIInChI=1S/C13H26O2S/c1-3-4-5-6-7-8-10-13(14)15-11-9-12-16-2/h3-12H2,1-2H3
InChIKeyPPVJDHJFJZVMPX-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds11

About 3-methylsulfanylpropyl nonanoate

3-methylsulfanylpropyl nonanoate (PubChem CID 91699133) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-methylsulfanylpropyl nonanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl nonanoate
PubChem CID91699133
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name3-methylsulfanylpropyl nonanoate
SMILESCCCCCCCCC(=O)OCCCSC
InChIInChI=1S/C13H26O2S/c1-3-4-5-6-7-8-10-13(14)15-11-9-12-16-2/h3-12H2,1-2H3
InChIKeyPPVJDHJFJZVMPX-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
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 3-methylsulfanylpropyl nonanoate?
The IUPAC name of 3-methylsulfanylpropyl nonanoate (CID 91699133) is 3-methylsulfanylpropyl nonanoate.
What is the SMILES notation for 3-methylsulfanylpropyl nonanoate?
The canonical SMILES for 3-methylsulfanylpropyl nonanoate is CCCCCCCCC(=O)OCCCSC.
What is the InChIKey of 3-methylsulfanylpropyl nonanoate?
The InChIKey is PPVJDHJFJZVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-3-4-5-6-7-8-10-13(14)15-11-9-12-16-2/h3-12H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl nonanoate?
3-methylsulfanylpropyl nonanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl nonanoate is sourced from PubChem (CID 91699133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).