3H-1,2,3-benzodithiazepine

C8H7NS2 — CID 22614737

IUPAC3H-1,2,3-benzodithiazepine
SMILESc1ccc2ss[nH]ccc2c1
InChIInChI=1S/C8H7NS2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H
InChIKeyCKEKIAJTWURGJX-UHFFFAOYSA-N
MW181.29 g/mol
LogP3.42
Rot. Bonds

About 3H-1,2,3-benzodithiazepine

3H-1,2,3-benzodithiazepine (PubChem CID 22614737) has the molecular formula C8H7NS2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 3H-1,2,3-benzodithiazepine.

Molecular Properties

Compound Name3H-1,2,3-benzodithiazepine
PubChem CID22614737
Molecular FormulaC8H7NS2
Molecular Weight181.29 g/mol
Exact Mass181.00
IUPAC Name3H-1,2,3-benzodithiazepine
SMILESc1ccc2ss[nH]ccc2c1
InChIInChI=1S/C8H7NS2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H
InChIKeyCKEKIAJTWURGJX-UHFFFAOYSA-N
XLogP3.42
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3H-1,2,3-benzodithiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothiazepinone
CID 18378675
Benzothiazocine
CID 21887956
Benzothiazinone
CID 54075749
Benzothiazinethione
CID 67293599
1-Sulfonyl-1lambda4,2-benzothiazepine
CID 70208149
2H-1lambda4,2-benzothiazin-1-ylidenecyanamide
CID 123822383
1-Imino-1lambda4,2-benzothiazepine
CID 139931604
2-(2H-1lambda4,2-benzothiazin-1-ylidene)ethenimine
CID 139938587
1-imino-2H-1lambda4,2-benzothiazine
CID 140936957
ethenylidene(2H-1lambda4,2-benzothiazin-1-ylidene)-lambda4-sulfane
CID 141074711
1-ethenylidene-2H-1lambda4,2-benzothiazine
CID 142032273
4-Prop-2-enyl-1-sulfinyl-1lambda4,2-benzothiazepine
CID 174434424

Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzodithiazepine?
The IUPAC name of 3H-1,2,3-benzodithiazepine (CID 22614737) is 3H-1,2,3-benzodithiazepine.
What is the SMILES notation for 3H-1,2,3-benzodithiazepine?
The canonical SMILES for 3H-1,2,3-benzodithiazepine is c1ccc2ss[nH]ccc2c1.
What is the InChIKey of 3H-1,2,3-benzodithiazepine?
The InChIKey is CKEKIAJTWURGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H.
What are the key properties of 3H-1,2,3-benzodithiazepine?
3H-1,2,3-benzodithiazepine has a molecular weight of 181.29 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzodithiazepine is sourced from PubChem (CID 22614737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).