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

C16H12BrNO2S2 — CID 6141795

IUPAC(E)-2-(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/b16-10+
InChIKeyNBHDCXFJOGAWNY-MHWRWJLKSA-N
MW394.32 g/mol
LogP4.51
Rot. Bonds4

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

(E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 6141795) has the molecular formula C16H12BrNO2S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID6141795
Molecular FormulaC16H12BrNO2S2
Molecular Weight394.32 g/mol
Exact Mass392.95
IUPAC Name(E)-2-(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/b16-10+
InChIKeyNBHDCXFJOGAWNY-MHWRWJLKSA-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 (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile (CID 6141795) is (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-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 (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is NBHDCXFJOGAWNY-MHWRWJLKSA-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/b16-10+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
(E)-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 (E)-2-(4-bromophenyl)sulfonyl-3-(4-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6141795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).