3-(butylsulfanylmethyl)pyridine

C10H15NS — CID 3025144

IUPAC3-(butylsulfanylmethyl)pyridine
SMILESCCCCSCc1cccnc1
InChIInChI=1S/C10H15NS/c1-2-3-7-12-9-10-5-4-6-11-8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyUTVAECQXLLUARJ-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.11
Rot. Bonds5

About 3-(butylsulfanylmethyl)pyridine

3-(butylsulfanylmethyl)pyridine (PubChem CID 3025144) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)pyridine
PubChem CID3025144
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-(butylsulfanylmethyl)pyridine
SMILESCCCCSCc1cccnc1
InChIInChI=1S/C10H15NS/c1-2-3-7-12-9-10-5-4-6-11-8-10/h4-6,8H,2-3,7,9H2,1H3
InChIKeyUTVAECQXLLUARJ-UHFFFAOYSA-N
XLogP3.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.11
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-(butylsulfanylmethyl)pyridine?
The IUPAC name of 3-(butylsulfanylmethyl)pyridine (CID 3025144) is 3-(butylsulfanylmethyl)pyridine.
What is the SMILES notation for 3-(butylsulfanylmethyl)pyridine?
The canonical SMILES for 3-(butylsulfanylmethyl)pyridine is CCCCSCc1cccnc1.
What is the InChIKey of 3-(butylsulfanylmethyl)pyridine?
The InChIKey is UTVAECQXLLUARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-2-3-7-12-9-10-5-4-6-11-8-10/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 3-(butylsulfanylmethyl)pyridine?
3-(butylsulfanylmethyl)pyridine has a molecular weight of 181.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)pyridine is sourced from PubChem (CID 3025144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).