2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride

C12H7ClF5NS — CID 12760224

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.Fc1c(F)c(F)c(SCc2ccccn2)c(F)c1F
InChIInChI=1S/C12H6F5NS.ClH/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-6-3-1-2-4-18-6;/h1-4H,5H2;1H
InChIKeyMUDBSTNZZWRUSH-UHFFFAOYSA-N
MW327.71 g/mol
LogP4.49
Rot. Bonds3

About 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride

2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 12760224) has the molecular formula C12H7ClF5NS and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID12760224
Molecular FormulaC12H7ClF5NS
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCl.Fc1c(F)c(F)c(SCc2ccccn2)c(F)c1F
InChIInChI=1S/C12H6F5NS.ClH/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-6-3-1-2-4-18-6;/h1-4H,5H2;1H
InChIKeyMUDBSTNZZWRUSH-UHFFFAOYSA-N
XLogP4.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride 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

2-(pyridin-4-ylsulfanylmethyl)pyridine;dihydrochloride
CID 13058753
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethylsulfanyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]sulfanylmethyl]pyridine
CID 102527244
3-chloro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 43304905
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
4,6-dimethyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 19850830
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 52562461
2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 4069691
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
3-(pyridin-2-ylmethylsulfanyl)pyrazin-2-amine
CID 106679150

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride (CID 12760224) is 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride is Cl.Fc1c(F)c(F)c(SCc2ccccn2)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is MUDBSTNZZWRUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NS.ClH/c13-7-8(14)10(16)12(11(17)9(7)15)19-5-6-3-1-2-4-18-6;/h1-4H,5H2;1H.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride?
2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 327.71 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 12760224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).