methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate

C12H14BrNO3S — CID 65170989

IUPACmethyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H14BrNO3S/c1-17-12(15)11-7-18(16)6-10(14-11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3
InChIKeyYRJRJRXOVBMFPS-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.38
Rot. Bonds2

About methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate

methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate (PubChem CID 65170989) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
PubChem CID65170989
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Namemethyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(c2ccc(Br)cc2)N1
InChIInChI=1S/C12H14BrNO3S/c1-17-12(15)11-7-18(16)6-10(14-11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3
InChIKeyYRJRJRXOVBMFPS-UHFFFAOYSA-N
XLogP1.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate (CID 65170989) is methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)CC(c2ccc(Br)cc2)N1.
What is the InChIKey of methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The InChIKey is YRJRJRXOVBMFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-17-12(15)11-7-18(16)6-10(14-11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3.
What are the key properties of methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate?
methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate has a molecular weight of 332.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-1-oxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65170989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).