2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine

C16H14ClNS — CID 11414998

IUPAC2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CC(C)Sc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClNS/c1-12-5-3-7-15(18-12)10-9-13(2)19-16-8-4-6-14(17)11-16/h3-8,11,13H,1-2H3
InChIKeyQJOYDDMMTZFLSQ-UHFFFAOYSA-N
MW287.82 g/mol
LogP4.58
Rot. Bonds2

About 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine

2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine (PubChem CID 11414998) has the molecular formula C16H14ClNS and a molecular weight of 287.82 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine
PubChem CID11414998
Molecular FormulaC16H14ClNS
Molecular Weight287.82 g/mol
Exact Mass287.05
IUPAC Name2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CC(C)Sc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClNS/c1-12-5-3-7-15(18-12)10-9-13(2)19-16-8-4-6-14(17)11-16/h3-8,11,13H,1-2H3
InChIKeyQJOYDDMMTZFLSQ-UHFFFAOYSA-N
XLogP4.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine (CID 11414998) is 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine is Cc1cccc(C#CC(C)Sc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine?
The InChIKey is QJOYDDMMTZFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c1-12-5-3-7-15(18-12)10-9-13(2)19-16-8-4-6-14(17)11-16/h3-8,11,13H,1-2H3.
What are the key properties of 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine?
2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine has a molecular weight of 287.82 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)sulfanylbut-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11414998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).