4-methyl-2,3-dihydro-1,5-benzothiazepine

C10H11NS — CID 15751915

IUPAC4-methyl-2,3-dihydro-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SCC1
InChIInChI=1S/C10H11NS/c1-8-6-7-12-10-5-3-2-4-9(10)11-8/h2-5H,6-7H2,1H3
InChIKeyNVBURNDYWBNKFZ-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.27
Rot. Bonds

About 4-methyl-2,3-dihydro-1,5-benzothiazepine

4-methyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 15751915) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID15751915
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name4-methyl-2,3-dihydro-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SCC1
InChIInChI=1S/C10H11NS/c1-8-6-7-12-10-5-3-2-4-9(10)11-8/h2-5H,6-7H2,1H3
InChIKeyNVBURNDYWBNKFZ-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-methyl-2,3-dihydro-1,5-benzothiazepine (CID 15751915) is 4-methyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-methyl-2,3-dihydro-1,5-benzothiazepine is CC1=Nc2ccccc2SCC1.
What is the InChIKey of 4-methyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is NVBURNDYWBNKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8-6-7-12-10-5-3-2-4-9(10)11-8/h2-5H,6-7H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,5-benzothiazepine?
4-methyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 177.27 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 15751915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).