2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide

C12H14ClNO3S2 — CID 794694

IUPAC2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide
SMILESCC1=C(C)CS(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeySBLYSFKKDRQLIT-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.34
Rot. Bonds2

About 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide

2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide (PubChem CID 794694) has the molecular formula C12H14ClNO3S2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide
PubChem CID794694
Molecular FormulaC12H14ClNO3S2
Molecular Weight319.83 g/mol
Exact Mass319.01
IUPAC Name2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide
SMILESCC1=C(C)CS(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeySBLYSFKKDRQLIT-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide (CID 794694) is 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide is CC1=C(C)CS(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide?
The InChIKey is SBLYSFKKDRQLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide?
2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide has a molecular weight of 319.83 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide is sourced from PubChem (CID 794694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).