3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile

C10H10BrNS — CID 43093176

IUPAC3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-4-2-9(11)3-5-10/h2-5,8H,7H2,1H3
InChIKeyZLQDDUJFXORSHW-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.70
Rot. Bonds3

About 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile

3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile (PubChem CID 43093176) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
PubChem CID43093176
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-4-2-9(11)3-5-10/h2-5,8H,7H2,1H3
InChIKeyZLQDDUJFXORSHW-UHFFFAOYSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
1-(4-bromophenyl)sulfanyl-4-methylhexan-2-amine
CID 66056872
3-(4-bromophenyl)sulfanylpropanenitrile
CID 14090121
1-(4-bromophenyl)sulfanyl-3,3-dimethylbutan-2-ol
CID 60728564
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
1-(4-bromophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66057294
1-(4-bromophenyl)sulfanyl-3-propan-2-yloxypropan-2-amine
CID 79575020
1-bromo-4-propylsulfanylbenzene;hydrofluoride
CID 174332462
[1-(4-bromophenyl)sulfanyl-5-methylhexan-2-yl]hydrazine
CID 105235845
[1-(4-bromophenyl)sulfanyl-5,5-dimethylhexan-2-yl]hydrazine
CID 105235987
1-(4-bromophenyl)sulfanyl-4-methylsulfonylbutan-2-ol
CID 66057266

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile (CID 43093176) is 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile is CC(C#N)CSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile?
The InChIKey is ZLQDDUJFXORSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-4-2-9(11)3-5-10/h2-5,8H,7H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile?
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile has a molecular weight of 256.17 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 43093176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).