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

C9H13NS — CID 142070277

IUPAC4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine
SMILESCC12CC=CC=C1SCCN2
InChIInChI=1S/C9H13NS/c1-9-5-3-2-4-8(9)11-7-6-10-9/h2-4,10H,5-7H2,1H3
InChIKeyDBRBOUXDCQDXFI-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.93
Rot. Bonds

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

4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine (PubChem CID 142070277) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine.

Molecular Properties

Compound Name4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine
PubChem CID142070277
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine
SMILESCC12CC=CC=C1SCCN2
InChIInChI=1S/C9H13NS/c1-9-5-3-2-4-8(9)11-7-6-10-9/h2-4,10H,5-7H2,1H3
InChIKeyDBRBOUXDCQDXFI-UHFFFAOYSA-N
XLogP1.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,5-tetrahydro-2H-1,4-benzothiazine
CID 21873687
5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 66658462
3,3-Dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
CID 66765765
6-methyl-3,4,6,7-tetrahydro-2H-1,4-benzothiazine
CID 68330619
1-methyl-N-(2-methylsulfanylethyl)cyclohexa-2,4-dien-1-amine
CID 68440692
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
3,5-Dimethyl-2-prop-1-enyl-3-prop-1-en-2-ylthiomorpholine
CID 123962193
3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
CID 139448436
3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine
CID 139448440
2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine
CID 139448852
5,6,7,8-tetrahydro-2H-thiopyrano[3,2-c]pyridine
CID 143138220
2-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]thiomorpholine
CID 145591283

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine?
The IUPAC name of 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine (CID 142070277) is 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine.
What is the SMILES notation for 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine?
The canonical SMILES for 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine is CC12CC=CC=C1SCCN2.
What is the InChIKey of 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine?
The InChIKey is DBRBOUXDCQDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9-5-3-2-4-8(9)11-7-6-10-9/h2-4,10H,5-7H2,1H3.
What are the key properties of 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine?
4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine has a molecular weight of 167.28 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-2,3,4,5-tetrahydro-1,4-benzothiazine is sourced from PubChem (CID 142070277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).