2-(butylsulfanylmethyl)-6-phenylpyridine

C16H19NS — CID 59781949

IUPAC2-(butylsulfanylmethyl)-6-phenylpyridine
SMILESCCCCSCc1cccc(-c2ccccc2)n1
InChIInChI=1S/C16H19NS/c1-2-3-12-18-13-15-10-7-11-16(17-15)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyRSXKFDOYNFIXGW-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.78
Rot. Bonds6

About 2-(butylsulfanylmethyl)-6-phenylpyridine

2-(butylsulfanylmethyl)-6-phenylpyridine (PubChem CID 59781949) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-6-phenylpyridine.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-6-phenylpyridine
PubChem CID59781949
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-(butylsulfanylmethyl)-6-phenylpyridine
SMILESCCCCSCc1cccc(-c2ccccc2)n1
InChIInChI=1S/C16H19NS/c1-2-3-12-18-13-15-10-7-11-16(17-15)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyRSXKFDOYNFIXGW-UHFFFAOYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.78
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 2-(butylsulfanylmethyl)-6-phenylpyridine?
The IUPAC name of 2-(butylsulfanylmethyl)-6-phenylpyridine (CID 59781949) is 2-(butylsulfanylmethyl)-6-phenylpyridine.
What is the SMILES notation for 2-(butylsulfanylmethyl)-6-phenylpyridine?
The canonical SMILES for 2-(butylsulfanylmethyl)-6-phenylpyridine is CCCCSCc1cccc(-c2ccccc2)n1.
What is the InChIKey of 2-(butylsulfanylmethyl)-6-phenylpyridine?
The InChIKey is RSXKFDOYNFIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-2-3-12-18-13-15-10-7-11-16(17-15)14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 2-(butylsulfanylmethyl)-6-phenylpyridine?
2-(butylsulfanylmethyl)-6-phenylpyridine has a molecular weight of 257.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-6-phenylpyridine is sourced from PubChem (CID 59781949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).