4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine

C13H13NS — CID 143013737

IUPAC4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine
SMILESC1=CCC2=C(C=C1)SC1C=CC=CC1N2
InChIInChI=1S/C13H13NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-5,7-9,11,13-14H,6H2
InChIKeyHHVMHAGIYWKGIV-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.91
Rot. Bonds

About 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine

4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine (PubChem CID 143013737) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Name4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine
PubChem CID143013737
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine
SMILESC1=CCC2=C(C=C1)SC1C=CC=CC1N2
InChIInChI=1S/C13H13NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-5,7-9,11,13-14H,6H2
InChIKeyHHVMHAGIYWKGIV-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dihydro-3aH-thieno[3,2-b]azepine
CID 21467132
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
3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine
CID 68703920
2,5,6,7,8,9-Hexahydrothiopyrano[3,2-b]azepine
CID 70557524
2,3,4,5,6,7-Hexahydrothiopyrano[3,2-b]azepine
CID 70557525
4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline
CID 87327246
3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
CID 87328920
13-Thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene
CID 87879566
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
2,5,5a,9a-Tetrahydro-1,5-benzothiazepine
CID 123707084

Frequently Asked Questions

What is the IUPAC name of 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine?
The IUPAC name of 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine (CID 143013737) is 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine?
The canonical SMILES for 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine is C1=CCC2=C(C=C1)SC1C=CC=CC1N2.
What is the InChIKey of 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine?
The InChIKey is HHVMHAGIYWKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-5,7-9,11,13-14H,6H2.
What are the key properties of 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine?
4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine has a molecular weight of 215.32 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,10,11,11a-tetrahydrocyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 143013737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).