3,4-dihydro-2H-1,4-benzothiazepin-5-one

C9H9NOS — CID 5227098

IUPAC3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESO=C1NCCSc2ccccc21
InChIInChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyFSBGEQZKWJSKIW-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.52
Rot. Bonds

About 3,4-dihydro-2H-1,4-benzothiazepin-5-one

3,4-dihydro-2H-1,4-benzothiazepin-5-one (PubChem CID 5227098) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzothiazepin-5-one.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzothiazepin-5-one
PubChem CID5227098
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESO=C1NCCSc2ccccc21
InChIInChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyFSBGEQZKWJSKIW-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The IUPAC name of 3,4-dihydro-2H-1,4-benzothiazepin-5-one (CID 5227098) is 3,4-dihydro-2H-1,4-benzothiazepin-5-one.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzothiazepin-5-one is O=C1NCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The InChIKey is FSBGEQZKWJSKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11).
What are the key properties of 3,4-dihydro-2H-1,4-benzothiazepin-5-one?
3,4-dihydro-2H-1,4-benzothiazepin-5-one has a molecular weight of 179.24 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzothiazepin-5-one is sourced from PubChem (CID 5227098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).