3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide

C12H15BrFNOS — CID 66224458

IUPAC3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2ccc(F)c(Br)c2)CS1=O
InChIInChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyWMURFOHMUNKZPA-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.76
Rot. Bonds1

About 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide

3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 66224458) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
PubChem CID66224458
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2ccc(F)c(Br)c2)CS1=O
InChIInChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyWMURFOHMUNKZPA-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.76
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)-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide (CID 66224458) is 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide is CC1CCNC(c2ccc(F)c(Br)c2)CS1=O.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is WMURFOHMUNKZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)9-2-3-11(14)10(13)6-9/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
3-(3-bromo-4-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide has a molecular weight of 320.23 g/mol, XLogP of 2.76, 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)-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 66224458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).