2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine

C13H17NO2S3 — CID 75468746

IUPAC2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine
SMILESCC(CSC1=Nc2ccccc2CS1)CS(C)(=O)=O
InChIInChI=1S/C13H17NO2S3/c1-10(9-19(2,15)16)7-17-13-14-12-6-4-3-5-11(12)8-18-13/h3-6,10H,7-9H2,1-2H3
InChIKeyLFDPCHBESXFQRW-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.33
Rot. Bonds4

About 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine

2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine (PubChem CID 75468746) has the molecular formula C13H17NO2S3 and a molecular weight of 315.48 g/mol. Its IUPAC name is 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine.

Molecular Properties

Compound Name2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine
PubChem CID75468746
Molecular FormulaC13H17NO2S3
Molecular Weight315.48 g/mol
Exact Mass315.04
IUPAC Name2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine
SMILESCC(CSC1=Nc2ccccc2CS1)CS(C)(=O)=O
InChIInChI=1S/C13H17NO2S3/c1-10(9-19(2,15)16)7-17-13-14-12-6-4-3-5-11(12)8-18-13/h3-6,10H,7-9H2,1-2H3
InChIKeyLFDPCHBESXFQRW-UHFFFAOYSA-N
XLogP3.33
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine?
The IUPAC name of 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine (CID 75468746) is 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine.
What is the SMILES notation for 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine?
The canonical SMILES for 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine is CC(CSC1=Nc2ccccc2CS1)CS(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine?
The InChIKey is LFDPCHBESXFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S3/c1-10(9-19(2,15)16)7-17-13-14-12-6-4-3-5-11(12)8-18-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine?
2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine has a molecular weight of 315.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine is sourced from PubChem (CID 75468746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).