2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine

C15H14Cl3NS — CID 102752274

IUPAC2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H14Cl3NS/c1-15(2,3)9-4-6-10(7-5-9)20-14-12(17)8-11(16)13(18)19-14/h4-8H,1-3H3
InChIKeyFHTCAYWZHJFICA-UHFFFAOYSA-N
MW346.71 g/mol
LogP6.49
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine

2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine (PubChem CID 102752274) has the molecular formula C15H14Cl3NS and a molecular weight of 346.71 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine
PubChem CID102752274
Molecular FormulaC15H14Cl3NS
Molecular Weight346.71 g/mol
Exact Mass344.99
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H14Cl3NS/c1-15(2,3)9-4-6-10(7-5-9)20-14-12(17)8-11(16)13(18)19-14/h4-8H,1-3H3
InChIKeyFHTCAYWZHJFICA-UHFFFAOYSA-N
XLogP6.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
CID 43153071
2,3,5-trichloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine
CID 102752250
3-(4-tert-butylphenyl)sulfanyl-5-chloro-1,2,6-thiadiazin-4-one
CID 15593672
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
2,3,5-trichloro-6-(2-fluorophenyl)sulfanylpyridine
CID 102752241
2,3,5-trichloro-6-ethylsulfanylpyridine
CID 102752225
2,3,5-trichloro-6-thiophen-2-ylsulfanylpyridine
CID 102752219
3,5-dichloro-6-(3,4-dichlorophenyl)sulfanyl-N-methylpyridin-2-amine
CID 102761528
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
2-tert-butyl-4-chloro-5-methyl-6-phenylsulfanylpyrimidine
CID 80978793
2-[(3-bromo-2-pyridinyl)sulfanyl]-3,5,6-trichloropyridine
CID 102752375
4-(4-tert-butylphenyl)sulfanyl-6-chloro-N,N-dimethyl-1,3,5-triazin-2-amine
CID 63402476

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine (CID 102752274) is 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine is CC(C)(C)c1ccc(Sc2nc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine?
The InChIKey is FHTCAYWZHJFICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NS/c1-15(2,3)9-4-6-10(7-5-9)20-14-12(17)8-11(16)13(18)19-14/h4-8H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine?
2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine has a molecular weight of 346.71 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-3,5,6-trichloropyridine is sourced from PubChem (CID 102752274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).