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

C10H10BrNS — CID 43243038

IUPAC3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3
InChIKeyAFLTYQDECFLNMK-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.70
Rot. Bonds3

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

3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile (PubChem CID 43243038) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
PubChem CID43243038
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3
InChIKeyAFLTYQDECFLNMK-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile (CID 43243038) is 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile is CC(C#N)CSc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The InChIKey is AFLTYQDECFLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,7H2,1H3.
What are the key properties of 3-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
3-(2-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-(2-bromophenyl)sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 43243038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).