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

C15H12ClNS — CID 11196589

IUPAC2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCSc2cccc(Cl)c2)n1
InChIInChI=1S/C15H12ClNS/c1-12-5-2-7-14(17-12)8-4-10-18-15-9-3-6-13(16)11-15/h2-3,5-7,9,11H,10H2,1H3
InChIKeyOYXPOTWAGMJBCX-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.19
Rot. Bonds2

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

2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine (PubChem CID 11196589) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine
PubChem CID11196589
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCSc2cccc(Cl)c2)n1
InChIInChI=1S/C15H12ClNS/c1-12-5-2-7-14(17-12)8-4-10-18-15-9-3-6-13(16)11-15/h2-3,5-7,9,11H,10H2,1H3
InChIKeyOYXPOTWAGMJBCX-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.19
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)sulfanylprop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine (CID 11196589) is 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCSc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine?
The InChIKey is OYXPOTWAGMJBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-12-5-2-7-14(17-12)8-4-10-18-15-9-3-6-13(16)11-15/h2-3,5-7,9,11H,10H2,1H3.
What are the key properties of 2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine?
2-[3-(3-chlorophenyl)sulfanylprop-1-ynyl]-6-methylpyridine has a molecular weight of 273.79 g/mol, XLogP of 4.19, 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)sulfanylprop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).