3-(propylsulfanylmethyl)pyridine

C9H13NS — CID 3025112

IUPAC3-(propylsulfanylmethyl)pyridine
SMILESCCCSCc1cccnc1
InChIInChI=1S/C9H13NS/c1-2-6-11-8-9-4-3-5-10-7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyMISHQSUTHCCEIA-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.72
Rot. Bonds4

About 3-(propylsulfanylmethyl)pyridine

3-(propylsulfanylmethyl)pyridine (PubChem CID 3025112) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)pyridine
PubChem CID3025112
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-(propylsulfanylmethyl)pyridine
SMILESCCCSCc1cccnc1
InChIInChI=1S/C9H13NS/c1-2-6-11-8-9-4-3-5-10-7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyMISHQSUTHCCEIA-UHFFFAOYSA-N
XLogP2.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(propylsulfanylmethyl)pyridine?
The IUPAC name of 3-(propylsulfanylmethyl)pyridine (CID 3025112) is 3-(propylsulfanylmethyl)pyridine.
What is the SMILES notation for 3-(propylsulfanylmethyl)pyridine?
The canonical SMILES for 3-(propylsulfanylmethyl)pyridine is CCCSCc1cccnc1.
What is the InChIKey of 3-(propylsulfanylmethyl)pyridine?
The InChIKey is MISHQSUTHCCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-6-11-8-9-4-3-5-10-7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 3-(propylsulfanylmethyl)pyridine?
3-(propylsulfanylmethyl)pyridine has a molecular weight of 167.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)pyridine is sourced from PubChem (CID 3025112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).