6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine

C12H17NS — CID 71143157

IUPAC6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine
SMILESCCc1ccc2c(c1)NCC(C)(C)S2
InChIInChI=1S/C12H17NS/c1-4-9-5-6-11-10(7-9)13-8-12(2,3)14-11/h5-7,13H,4,8H2,1-3H3
InChIKeyQBBQRMUMILJUHP-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.55
Rot. Bonds1

About 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine

6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine (PubChem CID 71143157) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine
PubChem CID71143157
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine
SMILESCCc1ccc2c(c1)NCC(C)(C)S2
InChIInChI=1S/C12H17NS/c1-4-9-5-6-11-10(7-9)13-8-12(2,3)14-11/h5-7,13H,4,8H2,1-3H3
InChIKeyQBBQRMUMILJUHP-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine?
The IUPAC name of 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine (CID 71143157) is 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine.
What is the SMILES notation for 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine?
The canonical SMILES for 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine is CCc1ccc2c(c1)NCC(C)(C)S2.
What is the InChIKey of 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine?
The InChIKey is QBBQRMUMILJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-9-5-6-11-10(7-9)13-8-12(2,3)14-11/h5-7,13H,4,8H2,1-3H3.
What are the key properties of 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine?
6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine has a molecular weight of 207.34 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-dimethyl-3,4-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71143157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).