4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide

C13H16BrNO4S2 — CID 167793392

IUPAC4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S2/c1-11-10-20(16,17)8-6-15(11)21(18,19)7-5-12-3-2-4-13(14)9-12/h2-5,7,9,11H,6,8,10H2,1H3/b7-5+
InChIKeyOJGCYWYLPQSWEH-FNORWQNLSA-N
MW394.31 g/mol
LogP1.87
Rot. Bonds3

About 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide

4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 167793392) has the molecular formula C13H16BrNO4S2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID167793392
Molecular FormulaC13H16BrNO4S2
Molecular Weight394.31 g/mol
Exact Mass392.97
IUPAC Name4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1S(=O)(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C13H16BrNO4S2/c1-11-10-20(16,17)8-6-15(11)21(18,19)7-5-12-3-2-4-13(14)9-12/h2-5,7,9,11H,6,8,10H2,1H3/b7-5+
InChIKeyOJGCYWYLPQSWEH-FNORWQNLSA-N
XLogP1.87
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide (CID 167793392) is 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1S(=O)(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is OJGCYWYLPQSWEH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO4S2/c1-11-10-20(16,17)8-6-15(11)21(18,19)7-5-12-3-2-4-13(14)9-12/h2-5,7,9,11H,6,8,10H2,1H3/b7-5+.
What are the key properties of 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 394.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-bromophenyl)ethenyl]sulfonyl-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 167793392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).