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

C11H13BrFNOS — CID 66217543

IUPAC3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H13BrFNOS/c12-9-6-8(2-3-10(9)13)11-7-16(15)5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyHRJJRYRBDQYFQC-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.37
Rot. Bonds1

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

3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide (PubChem CID 66217543) has the molecular formula C11H13BrFNOS and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide
PubChem CID66217543
Molecular FormulaC11H13BrFNOS
Molecular Weight306.20 g/mol
Exact Mass304.99
IUPAC Name3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide
SMILESO=S1CCCNC(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C11H13BrFNOS/c12-9-6-8(2-3-10(9)13)11-7-16(15)5-1-4-14-11/h2-3,6,11,14H,1,4-5,7H2
InChIKeyHRJJRYRBDQYFQC-UHFFFAOYSA-N
XLogP2.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide (CID 66217543) is 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide is O=S1CCCNC(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide?
The InChIKey is HRJJRYRBDQYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNOS/c12-9-6-8(2-3-10(9)13)11-7-16(15)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-oxide?
3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide has a molecular weight of 306.20 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66217543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).