2-(4-propan-2-ylphenyl)sulfinylbutanenitrile

C13H17NOS — CID 64692515

IUPAC2-(4-propan-2-ylphenyl)sulfinylbutanenitrile
SMILESCCC(C#N)S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NOS/c1-4-12(9-14)16(15)13-7-5-11(6-8-13)10(2)3/h5-8,10,12H,4H2,1-3H3
InChIKeyYUKMAZRVFOPVCK-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile

2-(4-propan-2-ylphenyl)sulfinylbutanenitrile (PubChem CID 64692515) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)sulfinylbutanenitrile
PubChem CID64692515
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-propan-2-ylphenyl)sulfinylbutanenitrile
SMILESCCC(C#N)S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17NOS/c1-4-12(9-14)16(15)13-7-5-11(6-8-13)10(2)3/h5-8,10,12H,4H2,1-3H3
InChIKeyYUKMAZRVFOPVCK-UHFFFAOYSA-N
XLogP3.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile?
The IUPAC name of 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile (CID 64692515) is 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile?
The canonical SMILES for 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile is CCC(C#N)S(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile?
The InChIKey is YUKMAZRVFOPVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-4-12(9-14)16(15)13-7-5-11(6-8-13)10(2)3/h5-8,10,12H,4H2,1-3H3.
What are the key properties of 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile?
2-(4-propan-2-ylphenyl)sulfinylbutanenitrile has a molecular weight of 235.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)sulfinylbutanenitrile is sourced from PubChem (CID 64692515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).