3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine

C12H17NS — CID 84620973

IUPAC3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC1CSc2cc(C(C)C)ccc2N1
InChIInChI=1S/C12H17NS/c1-8(2)10-4-5-11-12(6-10)14-7-9(3)13-11/h4-6,8-9,13H,7H2,1-3H3
InChIKeyUEFQSFZVTMNKEX-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.72
Rot. Bonds1

About 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine

3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84620973) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84620973
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCC1CSc2cc(C(C)C)ccc2N1
InChIInChI=1S/C12H17NS/c1-8(2)10-4-5-11-12(6-10)14-7-9(3)13-11/h4-6,8-9,13H,7H2,1-3H3
InChIKeyUEFQSFZVTMNKEX-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine (CID 84620973) is 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine is CC1CSc2cc(C(C)C)ccc2N1.
What is the InChIKey of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is UEFQSFZVTMNKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-8(2)10-4-5-11-12(6-10)14-7-9(3)13-11/h4-6,8-9,13H,7H2,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 207.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84620973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).