2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine

C9H11NS — CID 144794234

IUPAC2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine
SMILESC1=CCC2=C(C=C1)NCCS2
InChIInChI=1S/C9H11NS/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-4,10H,5-7H2
InChIKeyOPJIJCVRSYSWPA-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.05
Rot. Bonds

About 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine

2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine (PubChem CID 144794234) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine.

Molecular Properties

Compound Name2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine
PubChem CID144794234
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine
SMILESC1=CCC2=C(C=C1)NCCS2
InChIInChI=1S/C9H11NS/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-4,10H,5-7H2
InChIKeyOPJIJCVRSYSWPA-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine?
The IUPAC name of 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine (CID 144794234) is 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine.
What is the SMILES notation for 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine?
The canonical SMILES for 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine is C1=CCC2=C(C=C1)NCCS2.
What is the InChIKey of 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine?
The InChIKey is OPJIJCVRSYSWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-4,10H,5-7H2.
What are the key properties of 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine?
2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine has a molecular weight of 165.26 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,9-tetrahydrocyclohepta[b][1,4]thiazine is sourced from PubChem (CID 144794234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).