3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide

C12H15BrClNOS — CID 82781098

IUPAC3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide
SMILESCCC1CS(=O)CC(c2ccc(Br)cc2Cl)N1
InChIInChI=1S/C12H15BrClNOS/c1-2-9-6-17(16)7-12(15-9)10-4-3-8(13)5-11(10)14/h3-5,9,12,15H,2,6-7H2,1H3
InChIKeyLKMDYVUHRMFIKY-UHFFFAOYSA-N
MW336.68 g/mol
LogP3.27
Rot. Bonds2

About 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide

3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide (PubChem CID 82781098) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide
PubChem CID82781098
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide
SMILESCCC1CS(=O)CC(c2ccc(Br)cc2Cl)N1
InChIInChI=1S/C12H15BrClNOS/c1-2-9-6-17(16)7-12(15-9)10-4-3-8(13)5-11(10)14/h3-5,9,12,15H,2,6-7H2,1H3
InChIKeyLKMDYVUHRMFIKY-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide (CID 82781098) is 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide is CCC1CS(=O)CC(c2ccc(Br)cc2Cl)N1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide?
The InChIKey is LKMDYVUHRMFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c1-2-9-6-17(16)7-12(15-9)10-4-3-8(13)5-11(10)14/h3-5,9,12,15H,2,6-7H2,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide?
3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide has a molecular weight of 336.68 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-ethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 82781098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).