3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile

C15H12BrNO2S2 — CID 115563474

IUPAC3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2ccccc2Br)c1
InChIInChI=1S/C15H12BrNO2S2/c16-14-6-1-2-7-15(14)20-8-9-21(18,19)13-5-3-4-12(10-13)11-17/h1-7,10H,8-9H2
InChIKeyFXYMOUITCVRMFH-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.89
Rot. Bonds5

About 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile

3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile (PubChem CID 115563474) has the molecular formula C15H12BrNO2S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
PubChem CID115563474
Molecular FormulaC15H12BrNO2S2
Molecular Weight382.30 g/mol
Exact Mass380.95
IUPAC Name3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCSc2ccccc2Br)c1
InChIInChI=1S/C15H12BrNO2S2/c16-14-6-1-2-7-15(14)20-8-9-21(18,19)13-5-3-4-12(10-13)11-17/h1-7,10H,8-9H2
InChIKeyFXYMOUITCVRMFH-UHFFFAOYSA-N
XLogP3.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
CID 114761062
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile (CID 115563474) is 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCSc2ccccc2Br)c1.
What is the InChIKey of 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile?
The InChIKey is FXYMOUITCVRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S2/c16-14-6-1-2-7-15(14)20-8-9-21(18,19)13-5-3-4-12(10-13)11-17/h1-7,10H,8-9H2.
What are the key properties of 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile?
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile has a molecular weight of 382.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).