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

C17H16ClNS — CID 11185714

IUPAC2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine
SMILESCCC(C#Cc1cccc(C)n1)Sc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNS/c1-3-16(20-17-9-5-7-14(18)12-17)11-10-15-8-4-6-13(2)19-15/h4-9,12,16H,3H2,1-2H3
InChIKeyXABPGPSOWAGWFX-UHFFFAOYSA-N
MW301.84 g/mol
LogP4.97
Rot. Bonds3

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

2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine (PubChem CID 11185714) has the molecular formula C17H16ClNS and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine
PubChem CID11185714
Molecular FormulaC17H16ClNS
Molecular Weight301.84 g/mol
Exact Mass301.07
IUPAC Name2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine
SMILESCCC(C#Cc1cccc(C)n1)Sc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNS/c1-3-16(20-17-9-5-7-14(18)12-17)11-10-15-8-4-6-13(2)19-15/h4-9,12,16H,3H2,1-2H3
InChIKeyXABPGPSOWAGWFX-UHFFFAOYSA-N
XLogP4.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.97
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)sulfanylpent-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine (CID 11185714) is 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine is CCC(C#Cc1cccc(C)n1)Sc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine?
The InChIKey is XABPGPSOWAGWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS/c1-3-16(20-17-9-5-7-14(18)12-17)11-10-15-8-4-6-13(2)19-15/h4-9,12,16H,3H2,1-2H3.
What are the key properties of 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine?
2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine has a molecular weight of 301.84 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)sulfanylpent-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11185714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).