4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile

C12H14BrNO2S — CID 99832018

IUPAC4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile
SMILESC[C@@H](c1cccc(Br)c1)S(=O)(=O)CCCC#N
InChIInChI=1S/C12H14BrNO2S/c1-10(11-5-4-6-12(13)9-11)17(15,16)8-3-2-7-14/h4-6,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyXTJVVJQPJKJLRE-JTQLQIEISA-N
MW316.22 g/mol
LogP3.23
Rot. Bonds5

About 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile

4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile (PubChem CID 99832018) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile
PubChem CID99832018
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile
SMILESC[C@@H](c1cccc(Br)c1)S(=O)(=O)CCCC#N
InChIInChI=1S/C12H14BrNO2S/c1-10(11-5-4-6-12(13)9-11)17(15,16)8-3-2-7-14/h4-6,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyXTJVVJQPJKJLRE-JTQLQIEISA-N
XLogP3.23
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9798525
1-Bromo-4-((methylsulfonyl)methyl)benzene
CID 2761415
5-Bromo-2-methanesulfonylbenzonitrile
CID 71433172
2-(3-Bromophenyl)ethane-1-sulfonyl chloride
CID 72212615
1-Bromo-4-(1-methanesulfonylethyl)benzene
CID 102538425
1-Bromo-3-fluoro-5-(3-methylsulfonylpropylsulfanylmethyl)benzene
CID 71863222
1-Bromo-2-((methylsulfonyl)methyl)benzene
CID 2761418
2-(3-Bromophenyl)-1lambda6-thiolane-1,1-dione
CID 105519934
1-(3-Bromophenyl)ethane-1-sulfonyl fluoride
CID 165745904
1-Bromo-4-(3-((methyl-d3)sulfonyl)prop-1-en-2-yl)benzene
CID 172226229
3-(3-Bromo-4-fluorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 44482792
3-(5-Bromo-2-fluorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 74667445

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile?
The IUPAC name of 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile (CID 99832018) is 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile?
The canonical SMILES for 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile is C[C@@H](c1cccc(Br)c1)S(=O)(=O)CCCC#N.
What is the InChIKey of 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile?
The InChIKey is XTJVVJQPJKJLRE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-10(11-5-4-6-12(13)9-11)17(15,16)8-3-2-7-14/h4-6,9-10H,2-3,8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile?
4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile has a molecular weight of 316.22 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(3-bromophenyl)ethyl]sulfonylbutanenitrile is sourced from PubChem (CID 99832018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).