2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile

C16H12BrNO2S2 — CID 4530912

IUPAC2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccc(C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO2S2/c1-21-14-6-2-12(3-7-14)10-16(11-18)22(19,20)15-8-4-13(17)5-9-15/h2-10H,1H3
InChIKeyNBHDCXFJOGAWNY-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.51
Rot. Bonds4

About 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile

2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 4530912) has the molecular formula C16H12BrNO2S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID4530912
Molecular FormulaC16H12BrNO2S2
Molecular Weight394.32 g/mol
Exact Mass392.95
IUPAC Name2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccc(C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO2S2/c1-21-14-6-2-12(3-7-14)10-16(11-18)22(19,20)15-8-4-13(17)5-9-15/h2-10H,1H3
InChIKeyNBHDCXFJOGAWNY-UHFFFAOYSA-N
XLogP4.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile (CID 4530912) is 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile is CSc1ccc(C=C(C#N)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is NBHDCXFJOGAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S2/c1-21-14-6-2-12(3-7-14)10-16(11-18)22(19,20)15-8-4-13(17)5-9-15/h2-10H,1H3.
What are the key properties of 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 394.32 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4530912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).