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

C10H10BrNS — CID 66145001

IUPAC2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C)(C#N)Sc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c1-10(2,7-12)13-9-6-4-3-5-8(9)11/h3-6H,1-2H3
InChIKeyISTJSSGOAFAQNC-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.84
Rot. Bonds2

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

2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile (PubChem CID 66145001) has the molecular formula C10H10BrNS and a molecular weight of 256.17 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
PubChem CID66145001
Molecular FormulaC10H10BrNS
Molecular Weight256.17 g/mol
Exact Mass254.97
IUPAC Name2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile
SMILESCC(C)(C#N)Sc1ccccc1Br
InChIInChI=1S/C10H10BrNS/c1-10(2,7-12)13-9-6-4-3-5-8(9)11/h3-6H,1-2H3
InChIKeyISTJSSGOAFAQNC-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile (CID 66145001) is 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile is CC(C)(C#N)Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
The InChIKey is ISTJSSGOAFAQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNS/c1-10(2,7-12)13-9-6-4-3-5-8(9)11/h3-6H,1-2H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile?
2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile has a molecular weight of 256.17 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 66145001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).