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

C17H18N2S — CID 63884637

IUPAC4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(SCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C17H18N2S/c1-17(2,3)14-4-6-16(7-5-14)20-12-13-8-9-19-15(10-13)11-18/h4-10H,12H2,1-3H3
InChIKeyXCEZQJVDUUKHFE-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.54
Rot. Bonds3

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

4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 63884637) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID63884637
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)(C)c1ccc(SCc2ccnc(C#N)c2)cc1
InChIInChI=1S/C17H18N2S/c1-17(2,3)14-4-6-16(7-5-14)20-12-13-8-9-19-15(10-13)11-18/h4-10H,12H2,1-3H3
InChIKeyXCEZQJVDUUKHFE-UHFFFAOYSA-N
XLogP4.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile (CID 63884637) is 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is CC(C)(C)c1ccc(SCc2ccnc(C#N)c2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is XCEZQJVDUUKHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-17(2,3)14-4-6-16(7-5-14)20-12-13-8-9-19-15(10-13)11-18/h4-10H,12H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile?
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 282.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63884637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).