3-(4-bromophenyl)-2H-thiete 1,1-dioxide

C9H7BrO2S — CID 134099346

IUPAC3-(4-bromophenyl)-2H-thiete 1,1-dioxide
SMILESO=S1(=O)C=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C9H7BrO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-5H,6H2
InChIKeyDSBCTWCOIXZLFV-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.22
Rot. Bonds1

About 3-(4-bromophenyl)-2H-thiete 1,1-dioxide

3-(4-bromophenyl)-2H-thiete 1,1-dioxide (PubChem CID 134099346) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2H-thiete 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2H-thiete 1,1-dioxide
PubChem CID134099346
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name3-(4-bromophenyl)-2H-thiete 1,1-dioxide
SMILESO=S1(=O)C=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C9H7BrO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-5H,6H2
InChIKeyDSBCTWCOIXZLFV-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2H-thiete 1,1-dioxide?
The IUPAC name of 3-(4-bromophenyl)-2H-thiete 1,1-dioxide (CID 134099346) is 3-(4-bromophenyl)-2H-thiete 1,1-dioxide.
What is the SMILES notation for 3-(4-bromophenyl)-2H-thiete 1,1-dioxide?
The canonical SMILES for 3-(4-bromophenyl)-2H-thiete 1,1-dioxide is O=S1(=O)C=C(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-2H-thiete 1,1-dioxide?
The InChIKey is DSBCTWCOIXZLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S/c10-9-3-1-7(2-4-9)8-5-13(11,12)6-8/h1-5H,6H2.
What are the key properties of 3-(4-bromophenyl)-2H-thiete 1,1-dioxide?
3-(4-bromophenyl)-2H-thiete 1,1-dioxide has a molecular weight of 259.12 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2H-thiete 1,1-dioxide is sourced from PubChem (CID 134099346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).