3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide

C12H15BrFNOS — CID 82972936

IUPAC3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2cc(Br)ccc2F)CS1=O
InChIInChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyNYWQYNKFLWCKCV-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.76
Rot. Bonds1

About 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide

3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide (PubChem CID 82972936) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
PubChem CID82972936
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCNC(c2cc(Br)ccc2F)CS1=O
InChIInChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyNYWQYNKFLWCKCV-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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Related Compounds

3-(2-bromophenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66227384
3-(5-bromo-2-fluorophenyl)-5-methyl-1,4-thiazinane 1-oxide
CID 82973307
3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66224688
2-(5-bromo-2-fluorophenyl)-6-methyl-1,3-thiazinane
CID 66225572
5-(4-bromo-2-chlorophenyl)-2-methyl-1,4-thiazinane 1-oxide
CID 82781806
4-(7-methyl-1-oxo-1,4-thiazepan-3-yl)benzonitrile
CID 66227383
3-(5-bromo-2-fluorophenyl)piperazin-2-one
CID 62349992
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
(2R)-2-(2-fluoro-5-methylphenyl)azetidine;hydrochloride
CID 171197239
(2S)-2-(5-bromo-2-fluoro-3-methylphenyl)azetidine;hydrochloride
CID 171196789
(2R)-2-(2,5-dibromophenyl)pyrrolidine
CID 131190573
3-(5-bromo-2-fluorophenyl)-2-methylcyclopentan-1-ol
CID 79740139

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide (CID 82972936) is 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide is CC1CCNC(c2cc(Br)ccc2F)CS1=O.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
The InChIKey is NYWQYNKFLWCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c1-8-4-5-15-12(7-17(8)16)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide?
3-(5-bromo-2-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-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 82972936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).