4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine

C9H13NS — CID 163573957

IUPAC4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine
SMILESCN1CCSC2CC=CC=C21
InChIInChI=1S/C9H13NS/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-4,9H,5-7H2,1H3
InChIKeyGBUOMICKWRHJQO-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.88
Rot. Bonds

About 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine

4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine (PubChem CID 163573957) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine
PubChem CID163573957
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine
SMILESCN1CCSC2CC=CC=C21
InChIInChI=1S/C9H13NS/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-4,9H,5-7H2,1H3
InChIKeyGBUOMICKWRHJQO-UHFFFAOYSA-N
XLogP1.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine?
The IUPAC name of 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine (CID 163573957) is 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine.
What is the SMILES notation for 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine?
The canonical SMILES for 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine is CN1CCSC2CC=CC=C21.
What is the InChIKey of 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine?
The InChIKey is GBUOMICKWRHJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-10-6-7-11-9-5-3-2-4-8(9)10/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine?
4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine has a molecular weight of 167.28 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,8,8a-tetrahydro-1,4-benzothiazine is sourced from PubChem (CID 163573957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).