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

C12H15BrFNO2S — CID 82973031

IUPAC3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2cc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H15BrFNO2S/c1-8-4-5-15-12(7-18(8,16)17)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyPRQNYZQMXHXRQQ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.43
Rot. Bonds1

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

3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 82973031) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID82973031
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2cc(Br)ccc2F)CS1(=O)=O
InChIInChI=1S/C12H15BrFNO2S/c1-8-4-5-15-12(7-18(8,16)17)10-6-9(13)2-3-11(10)14/h2-3,6,8,12,15H,4-5,7H2,1H3
InChIKeyPRQNYZQMXHXRQQ-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide (CID 82973031) is 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide is CC1CCNC(c2cc(Br)ccc2F)CS1(=O)=O.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is PRQNYZQMXHXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-8-4-5-15-12(7-18(8,16)17)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 1,1-dioxide?
3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 336.23 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 82973031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).