4-butan-2-ylsulfanylbenzonitrile

C11H13NS — CID 11745456

IUPAC4-butan-2-ylsulfanylbenzonitrile
SMILESCCC(C)Sc1ccc(C#N)cc1
InChIInChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyYZHQPTUFAUXWOY-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.45
Rot. Bonds3

About 4-butan-2-ylsulfanylbenzonitrile

4-butan-2-ylsulfanylbenzonitrile (PubChem CID 11745456) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-butan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-butan-2-ylsulfanylbenzonitrile
PubChem CID11745456
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4-butan-2-ylsulfanylbenzonitrile
SMILESCCC(C)Sc1ccc(C#N)cc1
InChIInChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3
InChIKeyYZHQPTUFAUXWOY-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanylbenzonitrile?
The IUPAC name of 4-butan-2-ylsulfanylbenzonitrile (CID 11745456) is 4-butan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 4-butan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 4-butan-2-ylsulfanylbenzonitrile is CCC(C)Sc1ccc(C#N)cc1.
What is the InChIKey of 4-butan-2-ylsulfanylbenzonitrile?
The InChIKey is YZHQPTUFAUXWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfanylbenzonitrile?
4-butan-2-ylsulfanylbenzonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 11745456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).