2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride

C16H20ClNS — CID 13058689

IUPAC2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCC(C)(C)c1ccc(SCc2ccccn2)cc1.Cl
InChIInChI=1S/C16H19NS.ClH/c1-16(2,3)13-7-9-15(10-8-13)18-12-14-6-4-5-11-17-14;/h4-11H,12H2,1-3H3;1H
InChIKeyHLKXWHIPQPCYQK-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.09
Rot. Bonds3

About 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride

2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 13058689) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID13058689
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESCC(C)(C)c1ccc(SCc2ccccn2)cc1.Cl
InChIInChI=1S/C16H19NS.ClH/c1-16(2,3)13-7-9-15(10-8-13)18-12-14-6-4-5-11-17-14;/h4-11H,12H2,1-3H3;1H
InChIKeyHLKXWHIPQPCYQK-UHFFFAOYSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyridine, 4-[2-[(4-methylphenyl)sulfonyl]ethyl]-
CID 571666
5-Phenyl-2-propylpyridine
CID 529355
3-(4-Methylthiophen-3-yl)pyridine
CID 11378800
3-(3-Methylthiophen-2-yl)pyridine
CID 23646069
2-(4-(Methylsulfonyl)phenyl)pyridine
CID 46937403
2-Methyl-5-phenylpyridine
CID 76744
Dimethyl({2-[(6-phenylpyridin-2-yl)sulfanyl]ethyl})amine
CID 9881600
2-{2-[(4-Fluorophenyl)sulfanyl]ethyl}pyridine
CID 761521
4-(2-(Phenylthio)ethyl)pyridine
CID 88779
4-(2-(Benzylthio)ethyl)pyridine
CID 210230
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
2-[(1-Phenylethyl)sulfanyl]pyridine 1-oxide
CID 4071098

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride (CID 13058689) is 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride is CC(C)(C)c1ccc(SCc2ccccn2)cc1.Cl.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is HLKXWHIPQPCYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS.ClH/c1-16(2,3)13-7-9-15(10-8-13)18-12-14-6-4-5-11-17-14;/h4-11H,12H2,1-3H3;1H.
What are the key properties of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride?
2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 293.86 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).