2-(3-bromophenyl)sulfinylpropanenitrile

C9H8BrNOS — CID 64689604

IUPAC2-(3-bromophenyl)sulfinylpropanenitrile
SMILESCC(C#N)S(=O)c1cccc(Br)c1
InChIInChI=1S/C9H8BrNOS/c1-7(6-11)13(12)9-4-2-3-8(10)5-9/h2-5,7H,1H3
InChIKeyUHBAYWIAKQXZCR-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.47
Rot. Bonds2

About 2-(3-bromophenyl)sulfinylpropanenitrile

2-(3-bromophenyl)sulfinylpropanenitrile (PubChem CID 64689604) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfinylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfinylpropanenitrile
PubChem CID64689604
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name2-(3-bromophenyl)sulfinylpropanenitrile
SMILESCC(C#N)S(=O)c1cccc(Br)c1
InChIInChI=1S/C9H8BrNOS/c1-7(6-11)13(12)9-4-2-3-8(10)5-9/h2-5,7H,1H3
InChIKeyUHBAYWIAKQXZCR-UHFFFAOYSA-N
XLogP2.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)sulfinylpropanenitrile
CID 64689883
2-(2-amino-4-bromophenyl)sulfinylpropanenitrile
CID 81184736
4-(3-bromophenyl)sulfinylpentan-2-one
CID 64705238
2-(3-bromophenyl)sulfinyl-1-phenylpropan-1-amine
CID 64659944
4-(3-bromophenyl)sulfinyl-N-methylpentan-2-amine
CID 64702612
4-(3-bromophenyl)sulfinylbutanenitrile
CID 64690435
2-(4-amino-3-fluorophenyl)sulfinylpropanenitrile
CID 81190670
1-(3-bromophenyl)sulfinyl-N-methylpropan-2-amine
CID 64658579
4-(3-bromophenyl)sulfinylbutan-2-amine
CID 64660137
2-(3-bromophenyl)sulfinyl-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64657800
2-(3-bromophenyl)sulfinyl-N-ethyl-1-phenylpropan-1-amine
CID 64657598
1-bromo-3-[(S)-butylsulfinyl]benzene
CID 95969928

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfinylpropanenitrile?
The IUPAC name of 2-(3-bromophenyl)sulfinylpropanenitrile (CID 64689604) is 2-(3-bromophenyl)sulfinylpropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)sulfinylpropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)sulfinylpropanenitrile is CC(C#N)S(=O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfinylpropanenitrile?
The InChIKey is UHBAYWIAKQXZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-7(6-11)13(12)9-4-2-3-8(10)5-9/h2-5,7H,1H3.
What are the key properties of 2-(3-bromophenyl)sulfinylpropanenitrile?
2-(3-bromophenyl)sulfinylpropanenitrile has a molecular weight of 258.14 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfinylpropanenitrile is sourced from PubChem (CID 64689604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).