1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine

C8H10N2S — CID 83815940

IUPAC1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine
SMILESc1cc2c(cn1)SCCCN2
InChIInChI=1S/C8H10N2S/c1-3-10-7-2-4-9-6-8(7)11-5-1/h2,4,6,10H,1,3,5H2
InChIKeyVIULLHYHVDVNRH-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.99
Rot. Bonds

About 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine

1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine (PubChem CID 83815940) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine.

Molecular Properties

Compound Name1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine
PubChem CID83815940
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine
SMILESc1cc2c(cn1)SCCCN2
InChIInChI=1S/C8H10N2S/c1-3-10-7-2-4-9-6-8(7)11-5-1/h2,4,6,10H,1,3,5H2
InChIKeyVIULLHYHVDVNRH-UHFFFAOYSA-N
XLogP1.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,4-benzothiazine-7-carbaldehyde
CID 116998957
2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine;hydrochloride
CID 164886209
1,2-dihydro-[1,3]oxazolo[5,4-c]pyridine
CID 58996089
7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
CID 75525748
2,9-dithia-5,13-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 11506792
3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene
CID 139787035
4H-pyrido[4,3-e][1,2,4]thiadiazine-3-thione
CID 57095115
1,2,3,4-tetrahydropyrido[4,3-c]pyridazine
CID 91080089
2,4-dihydro-1H-pyrido[4,3-d][1,3]oxazine
CID 141034032
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
3,4-dihydro-2H-1,4-benzothiazine-7-sulfonyl chloride
CID 141356128
3-ethyl-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 130597421

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine?
The IUPAC name of 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine (CID 83815940) is 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine.
What is the SMILES notation for 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine?
The canonical SMILES for 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine is c1cc2c(cn1)SCCCN2.
What is the InChIKey of 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine?
The InChIKey is VIULLHYHVDVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-3-10-7-2-4-9-6-8(7)11-5-1/h2,4,6,10H,1,3,5H2.
What are the key properties of 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine?
1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine has a molecular weight of 166.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine is sourced from PubChem (CID 83815940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).