1-(pentylsulfanylmethyl)-2H-pyridine

C11H19NS — CID 67904237

IUPAC1-(pentylsulfanylmethyl)-2H-pyridine
SMILESCCCCCSCN1C=CC=CC1
InChIInChI=1S/C11H19NS/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8H,2-3,7,9-11H2,1H3
InChIKeyPYJGYYAZEUVDHN-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.25
Rot. Bonds6

About 1-(pentylsulfanylmethyl)-2H-pyridine

1-(pentylsulfanylmethyl)-2H-pyridine (PubChem CID 67904237) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-(pentylsulfanylmethyl)-2H-pyridine.

Molecular Properties

Compound Name1-(pentylsulfanylmethyl)-2H-pyridine
PubChem CID67904237
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-(pentylsulfanylmethyl)-2H-pyridine
SMILESCCCCCSCN1C=CC=CC1
InChIInChI=1S/C11H19NS/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8H,2-3,7,9-11H2,1H3
InChIKeyPYJGYYAZEUVDHN-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(pentylsulfanylmethyl)-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-methylsulfanyl-2H-pyridine
CID 421290
1-methyl-4-methylsulfanyl-2H-pyridine
CID 21649029
4-ethylsulfanyl-1,1-dimethyl-2H-pyridin-1-ium
CID 53727580
1-methyl-2-pentylsulfanyl-2H-pyridine
CID 67904174
(1E)-N-ethyl-N-methyl-1-propylsulfanylbuta-1,3-dien-1-amine
CID 139381372
(1-methyl-2H-pyridin-2-yl) thiocyanate
CID 141268889
(1-ethyl-2H-pyridin-2-yl) thiocyanate
CID 141268891
1,4-dimethyl-6-propylsulfanyl-2H-pyridine
CID 169916322
(1-ethenyl-2H-pyridin-2-yl) thiocyanate
CID 176904663
2-methylsulfanyl-1-propan-2-yl-2H-pyridine
CID 21040419
2,6-Dihydropyrido[2,1-b][1,3]thiazine
CID 85976176

Frequently Asked Questions

What is the IUPAC name of 1-(pentylsulfanylmethyl)-2H-pyridine?
The IUPAC name of 1-(pentylsulfanylmethyl)-2H-pyridine (CID 67904237) is 1-(pentylsulfanylmethyl)-2H-pyridine.
What is the SMILES notation for 1-(pentylsulfanylmethyl)-2H-pyridine?
The canonical SMILES for 1-(pentylsulfanylmethyl)-2H-pyridine is CCCCCSCN1C=CC=CC1.
What is the InChIKey of 1-(pentylsulfanylmethyl)-2H-pyridine?
The InChIKey is PYJGYYAZEUVDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8H,2-3,7,9-11H2,1H3.
What are the key properties of 1-(pentylsulfanylmethyl)-2H-pyridine?
1-(pentylsulfanylmethyl)-2H-pyridine has a molecular weight of 197.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylsulfanylmethyl)-2H-pyridine is sourced from PubChem (CID 67904237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).