3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine

C10H15NS — CID 66765765

IUPAC3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
SMILESCC1(C)CSC2=CC=CCC2N1
InChIInChI=1S/C10H15NS/c1-10(2)7-12-9-6-4-3-5-8(9)11-10/h3-4,6,8,11H,5,7H2,1-2H3
InChIKeyNHROLLJUHPSEEH-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.31
Rot. Bonds

About 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine

3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine (PubChem CID 66765765) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine.

Molecular Properties

Compound Name3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
PubChem CID66765765
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
SMILESCC1(C)CSC2=CC=CCC2N1
InChIInChI=1S/C10H15NS/c1-10(2)7-12-9-6-4-3-5-8(9)11-10/h3-4,6,8,11H,5,7H2,1-2H3
InChIKeyNHROLLJUHPSEEH-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine?
The IUPAC name of 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine (CID 66765765) is 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine.
What is the SMILES notation for 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine?
The canonical SMILES for 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine is CC1(C)CSC2=CC=CCC2N1.
What is the InChIKey of 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine?
The InChIKey is NHROLLJUHPSEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-10(2)7-12-9-6-4-3-5-8(9)11-10/h3-4,6,8,11H,5,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine?
3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine has a molecular weight of 181.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine is sourced from PubChem (CID 66765765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).