2-(4-tert-butylphenyl)sulfanylbenzonitrile

C17H17NS — CID 15643695

IUPAC2-(4-tert-butylphenyl)sulfanylbenzonitrile
SMILESCC(C)(C)c1ccc(Sc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NS/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3
InChIKeyLDXPPHFAXTWDRT-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.01
Rot. Bonds2

About 2-(4-tert-butylphenyl)sulfanylbenzonitrile

2-(4-tert-butylphenyl)sulfanylbenzonitrile (PubChem CID 15643695) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanylbenzonitrile
PubChem CID15643695
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-(4-tert-butylphenyl)sulfanylbenzonitrile
SMILESCC(C)(C)c1ccc(Sc2ccccc2C#N)cc1
InChIInChI=1S/C17H17NS/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3
InChIKeyLDXPPHFAXTWDRT-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.01
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)sulfanylbenzonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanylbenzonitrile (CID 15643695) is 2-(4-tert-butylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanylbenzonitrile is CC(C)(C)c1ccc(Sc2ccccc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanylbenzonitrile?
The InChIKey is LDXPPHFAXTWDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanylbenzonitrile?
2-(4-tert-butylphenyl)sulfanylbenzonitrile has a molecular weight of 267.40 g/mol, XLogP of 5.01, 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)sulfanylbenzonitrile is sourced from PubChem (CID 15643695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).