3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile

C10H10BrNO3S — CID 116855306

IUPAC3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
SMILESCOc1ccc(Br)cc1S(=O)(=O)CCC#N
InChIInChI=1S/C10H10BrNO3S/c1-15-9-4-3-8(11)7-10(9)16(13,14)6-2-5-12/h3-4,7H,2,6H2,1H3
InChIKeyVLRNWLBQJYWWTL-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.15
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile

3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile (PubChem CID 116855306) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
PubChem CID116855306
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
SMILESCOc1ccc(Br)cc1S(=O)(=O)CCC#N
InChIInChI=1S/C10H10BrNO3S/c1-15-9-4-3-8(11)7-10(9)16(13,14)6-2-5-12/h3-4,7H,2,6H2,1H3
InChIKeyVLRNWLBQJYWWTL-UHFFFAOYSA-N
XLogP2.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dimethoxy-4-methylphenyl)sulfonylpropanenitrile
CID 116855325
3-(4-methoxy-2,5-dimethylphenyl)sulfonylpropanenitrile
CID 28753127
4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
CID 23466497
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 113372044
5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
CID 167978214
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
CID 81207331
(5-bromo-2-methoxyphenyl)-imino-oxo-propan-2-yl-λ6-sulfane
CID 131493144
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
6-(5-bromo-2-methoxyphenoxy)hexanenitrile
CID 91655464
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
1-(5-bromo-2-methoxyphenyl)sulfonylbicyclo[1.1.1]pentane
CID 165437914

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile (CID 116855306) is 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile is COc1ccc(Br)cc1S(=O)(=O)CCC#N.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile?
The InChIKey is VLRNWLBQJYWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-15-9-4-3-8(11)7-10(9)16(13,14)6-2-5-12/h3-4,7H,2,6H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile?
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile has a molecular weight of 304.17 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 116855306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).