8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

C10H13NS — CID 75469820

IUPAC8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCc1ccc2c(c1)SCCCN2
InChIInChI=1S/C10H13NS/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,11H,2,5-6H2,1H3
InChIKeyCYZUZKUAVHWEHR-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.90
Rot. Bonds

About 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 75469820) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID75469820
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCc1ccc2c(c1)SCCCN2
InChIInChI=1S/C10H13NS/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,11H,2,5-6H2,1H3
InChIKeyCYZUZKUAVHWEHR-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 75469820) is 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is Cc1ccc2c(c1)SCCCN2.
What is the InChIKey of 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is CYZUZKUAVHWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-8-3-4-9-10(7-8)12-6-2-5-11-9/h3-4,7,11H,2,5-6H2,1H3.
What are the key properties of 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 179.29 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 75469820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).