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

C16H19NS — CID 13058688

IUPAC2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)(C)c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C16H19NS/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
InChIKeyCKNKMCSTYIIBOL-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.67
Rot. Bonds3

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

2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine (PubChem CID 13058688) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine
PubChem CID13058688
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine
SMILESCC(C)(C)c1ccc(SCc2ccccn2)cc1
InChIInChI=1S/C16H19NS/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
InChIKeyCKNKMCSTYIIBOL-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine (CID 13058688) is 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine is CC(C)(C)c1ccc(SCc2ccccn2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine?
The InChIKey is CKNKMCSTYIIBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/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.
What are the key properties of 2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine?
2-[(4-tert-butylphenyl)sulfanylmethyl]pyridine has a molecular weight of 257.40 g/mol, XLogP of 4.67, 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 is sourced from PubChem (CID 13058688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).