2-(4-bromo-2-methylsulfanylphenyl)propanenitrile

C10H10BrNS — CID 170096644

IUPAC2-(4-bromo-2-methylsulfanylphenyl)propanenitrile
SMILESCSc1cc(Br)ccc1C(C)C#N
InChIInChI=1S/C10H10BrNS/c1-7(6-12)9-4-3-8(11)5-10(9)13-2/h3-5,7H,1-2H3
InChIKeyJQBGVUNVPLHEKW-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.80
Rot. Bonds2

About 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile

2-(4-bromo-2-methylsulfanylphenyl)propanenitrile (PubChem CID 170096644) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methylsulfanylphenyl)propanenitrile
PubChem CID170096644
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name2-(4-bromo-2-methylsulfanylphenyl)propanenitrile
SMILESCSc1cc(Br)ccc1C(C)C#N
InChIInChI=1S/C10H10BrNS/c1-7(6-12)9-4-3-8(11)5-10(9)13-2/h3-5,7H,1-2H3
InChIKeyJQBGVUNVPLHEKW-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile?
The IUPAC name of 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile (CID 170096644) is 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile?
The canonical SMILES for 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile is CSc1cc(Br)ccc1C(C)C#N.
What is the InChIKey of 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile?
The InChIKey is JQBGVUNVPLHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-7(6-12)9-4-3-8(11)5-10(9)13-2/h3-5,7H,1-2H3.
What are the key properties of 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile?
2-(4-bromo-2-methylsulfanylphenyl)propanenitrile has a molecular weight of 256.17 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylsulfanylphenyl)propanenitrile is sourced from PubChem (CID 170096644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).