2H-1,5,3-benzodithiazepine

C8H7NS2 — CID 134811445

IUPAC2H-1,5,3-benzodithiazepine
SMILESC1=NCSc2ccccc2S1
InChIInChI=1S/C8H7NS2/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-5H,6H2
InChIKeyTYRDTQOEGDAITA-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.87
Rot. Bonds

About 2H-1,5,3-benzodithiazepine

2H-1,5,3-benzodithiazepine (PubChem CID 134811445) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 2H-1,5,3-benzodithiazepine.

Molecular Properties

Compound Name2H-1,5,3-benzodithiazepine
PubChem CID134811445
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name2H-1,5,3-benzodithiazepine
SMILESC1=NCSc2ccccc2S1
InChIInChI=1S/C8H7NS2/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-5H,6H2
InChIKeyTYRDTQOEGDAITA-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-1,5,3-benzodithiazepine?
The IUPAC name of 2H-1,5,3-benzodithiazepine (CID 134811445) is 2H-1,5,3-benzodithiazepine.
What is the SMILES notation for 2H-1,5,3-benzodithiazepine?
The canonical SMILES for 2H-1,5,3-benzodithiazepine is C1=NCSc2ccccc2S1.
What is the InChIKey of 2H-1,5,3-benzodithiazepine?
The InChIKey is TYRDTQOEGDAITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c1-2-4-8-7(3-1)10-5-9-6-11-8/h1-5H,6H2.
What are the key properties of 2H-1,5,3-benzodithiazepine?
2H-1,5,3-benzodithiazepine has a molecular weight of 181.28 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,5,3-benzodithiazepine is sourced from PubChem (CID 134811445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).