2-(pentylsulfanylmethyl)-2,3-dihydropyridine

C11H19NS — CID 67904173

IUPAC2-(pentylsulfanylmethyl)-2,3-dihydropyridine
SMILESCCCCCSCC1CC=CC=N1
InChIInChI=1S/C11H19NS/c1-2-3-6-9-13-10-11-7-4-5-8-12-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3
InChIKeyXHYVFHLQZTWTHR-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.31
Rot. Bonds6

About 2-(pentylsulfanylmethyl)-2,3-dihydropyridine

2-(pentylsulfanylmethyl)-2,3-dihydropyridine (PubChem CID 67904173) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)-2,3-dihydropyridine
PubChem CID67904173
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2-(pentylsulfanylmethyl)-2,3-dihydropyridine
SMILESCCCCCSCC1CC=CC=N1
InChIInChI=1S/C11H19NS/c1-2-3-6-9-13-10-11-7-4-5-8-12-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3
InChIKeyXHYVFHLQZTWTHR-UHFFFAOYSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.31
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-(pentylsulfanylmethyl)-2,3-dihydropyridine?
The IUPAC name of 2-(pentylsulfanylmethyl)-2,3-dihydropyridine (CID 67904173) is 2-(pentylsulfanylmethyl)-2,3-dihydropyridine.
What is the SMILES notation for 2-(pentylsulfanylmethyl)-2,3-dihydropyridine?
The canonical SMILES for 2-(pentylsulfanylmethyl)-2,3-dihydropyridine is CCCCCSCC1CC=CC=N1.
What is the InChIKey of 2-(pentylsulfanylmethyl)-2,3-dihydropyridine?
The InChIKey is XHYVFHLQZTWTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-3-6-9-13-10-11-7-4-5-8-12-11/h4-5,8,11H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-(pentylsulfanylmethyl)-2,3-dihydropyridine?
2-(pentylsulfanylmethyl)-2,3-dihydropyridine has a molecular weight of 197.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)-2,3-dihydropyridine is sourced from PubChem (CID 67904173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).