5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

C12H15NO5S2 — CID 65170913

IUPAC5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2CS(=O)CC(C(=O)O)N2)cc1
InChIInChI=1S/C12H15NO5S2/c1-20(17,18)9-4-2-8(3-5-9)10-6-19(16)7-11(13-10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)
InChIKeyVPNBFELEYBXVMB-UHFFFAOYSA-N
MW317.39 g/mol
LogP-0.06
Rot. Bonds3

About 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid

5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65170913) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65170913
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2CS(=O)CC(C(=O)O)N2)cc1
InChIInChI=1S/C12H15NO5S2/c1-20(17,18)9-4-2-8(3-5-9)10-6-19(16)7-11(13-10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)
InChIKeyVPNBFELEYBXVMB-UHFFFAOYSA-N
XLogP-0.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-methylphenyl)-1-oxo-1,4-thiazinane-3-carboxylate
CID 65170988
3-(4-methylsulfonylphenyl)aziridine-2-carboxylic acid
CID 152651354
1-oxo-5-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-3-carboxylic acid
CID 65171366
5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 82974005
1-ethyl-4-(4-methylsulfonylphenyl)imidazolidin-2-one
CID 116981024
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
(4R)-1-(4-methylsulfonylphenyl)-4-phenylimidazolidin-2-one
CID 163902103
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
(4R)-4-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184265
(3S)-3-(4-methylsulfonylphenyl)morpholine;hydrochloride
CID 171192994
5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65171322
5-(4-aminophenyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54605167

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 65170913) is 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is CS(=O)(=O)c1ccc(C2CS(=O)CC(C(=O)O)N2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is VPNBFELEYBXVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-20(17,18)9-4-2-8(3-5-9)10-6-19(16)7-11(13-10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65170913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).