5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine

C12H17NO2S2 — CID 105356264

IUPAC5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)C1CNc2c(cccc2S(C)(=O)=O)S1
InChIInChI=1S/C12H17NO2S2/c1-8(2)10-7-13-12-9(16-10)5-4-6-11(12)17(3,14)15/h4-6,8,10,13H,7H2,1-3H3
InChIKeyJWYFABXMIXADQU-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.63
Rot. Bonds2

About 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine

5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 105356264) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID105356264
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)C1CNc2c(cccc2S(C)(=O)=O)S1
InChIInChI=1S/C12H17NO2S2/c1-8(2)10-7-13-12-9(16-10)5-4-6-11(12)17(3,14)15/h4-6,8,10,13H,7H2,1-3H3
InChIKeyJWYFABXMIXADQU-UHFFFAOYSA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine (CID 105356264) is 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine is CC(C)C1CNc2c(cccc2S(C)(=O)=O)S1.
What is the InChIKey of 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is JWYFABXMIXADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-8(2)10-7-13-12-9(16-10)5-4-6-11(12)17(3,14)15/h4-6,8,10,13H,7H2,1-3H3.
What are the key properties of 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 271.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 105356264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).