2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine

C12H16ClNS — CID 84630156

IUPAC2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)(C)C1CNc2ccc(Cl)cc2S1
InChIInChI=1S/C12H16ClNS/c1-12(2,3)11-7-14-9-5-4-8(13)6-10(9)15-11/h4-6,11,14H,7H2,1-3H3
InChIKeyDDYWVBBEVGKXLJ-UHFFFAOYSA-N
MW241.79 g/mol
LogP4.27
Rot. Bonds

About 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine

2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84630156) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84630156
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC(C)(C)C1CNc2ccc(Cl)cc2S1
InChIInChI=1S/C12H16ClNS/c1-12(2,3)11-7-14-9-5-4-8(13)6-10(9)15-11/h4-6,11,14H,7H2,1-3H3
InChIKeyDDYWVBBEVGKXLJ-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine (CID 84630156) is 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine is CC(C)(C)C1CNc2ccc(Cl)cc2S1.
What is the InChIKey of 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is DDYWVBBEVGKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-12(2,3)11-7-14-9-5-4-8(13)6-10(9)15-11/h4-6,11,14H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine?
2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 241.79 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-chloro-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84630156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).