3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide

C11H13BrFNO2S — CID 66218035

IUPAC3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H13BrFNO2S/c12-9-6-8(2-3-10(9)13)11-7-17(15,16)5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeySBKOXKAGTQDKHH-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.04
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide

3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66218035) has the molecular formula C11H13BrFNO2S and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66218035
Molecular FormulaC11H13BrFNO2S
Molecular Weight322.20 g/mol
Exact Mass320.98
IUPAC Name3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H13BrFNO2S/c12-9-6-8(2-3-10(9)13)11-7-17(15,16)5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeySBKOXKAGTQDKHH-UHFFFAOYSA-N
XLogP2.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide (CID 66218035) is 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCNC(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is SBKOXKAGTQDKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S/c12-9-6-8(2-3-10(9)13)11-7-17(15,16)5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 322.20 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66218035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).