3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile

C17H17NS — CID 107110778

IUPAC3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C17H17NS/c1-12(2)14-7-9-16(10-8-14)19-17-13(3)5-4-6-15(17)11-18/h4-10,12H,1-3H3
InChIKeyWCXVIEXQJXWDGQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.14
Rot. Bonds3

About 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile

3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile (PubChem CID 107110778) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
PubChem CID107110778
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1ccc(C(C)C)cc1
InChIInChI=1S/C17H17NS/c1-12(2)14-7-9-16(10-8-14)19-17-13(3)5-4-6-15(17)11-18/h4-10,12H,1-3H3
InChIKeyWCXVIEXQJXWDGQ-UHFFFAOYSA-N
XLogP5.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile (CID 107110778) is 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile is Cc1cccc(C#N)c1Sc1ccc(C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
The InChIKey is WCXVIEXQJXWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-12(2)14-7-9-16(10-8-14)19-17-13(3)5-4-6-15(17)11-18/h4-10,12H,1-3H3.
What are the key properties of 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile?
3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile has a molecular weight of 267.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 107110778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).