3H-benzo[g][1,2,3]benzoxathiazepine

C12H9NOS — CID 172826442

IUPAC3H-benzo[g][1,2,3]benzoxathiazepine
SMILESc1ccc2c(c1)ccc1os[nH]ccc12
InChIInChI=1S/C12H9NOS/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-8,13H
InChIKeyUXTGNMCWTXGAQO-UHFFFAOYSA-N
MW215.28 g/mol
LogP4.10
Rot. Bonds

About 3H-benzo[g][1,2,3]benzoxathiazepine

3H-benzo[g][1,2,3]benzoxathiazepine (PubChem CID 172826442) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is 3H-benzo[g][1,2,3]benzoxathiazepine.

Molecular Properties

Compound Name3H-benzo[g][1,2,3]benzoxathiazepine
PubChem CID172826442
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name3H-benzo[g][1,2,3]benzoxathiazepine
SMILESc1ccc2c(c1)ccc1os[nH]ccc12
InChIInChI=1S/C12H9NOS/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-8,13H
InChIKeyUXTGNMCWTXGAQO-UHFFFAOYSA-N
XLogP4.10
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzooxathiazepine
CID 21887140
Naphthooxazocine
CID 135799856
3H-1,2,3-benzoxathiazepine-8-carboxamide
CID 146370711
3H-1,2,3-benzoxathiazepine-7-carboxamide
CID 150020395

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[g][1,2,3]benzoxathiazepine?
The IUPAC name of 3H-benzo[g][1,2,3]benzoxathiazepine (CID 172826442) is 3H-benzo[g][1,2,3]benzoxathiazepine.
What is the SMILES notation for 3H-benzo[g][1,2,3]benzoxathiazepine?
The canonical SMILES for 3H-benzo[g][1,2,3]benzoxathiazepine is c1ccc2c(c1)ccc1os[nH]ccc12.
What is the InChIKey of 3H-benzo[g][1,2,3]benzoxathiazepine?
The InChIKey is UXTGNMCWTXGAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-15-14-12/h1-8,13H.
What are the key properties of 3H-benzo[g][1,2,3]benzoxathiazepine?
3H-benzo[g][1,2,3]benzoxathiazepine has a molecular weight of 215.28 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[g][1,2,3]benzoxathiazepine is sourced from PubChem (CID 172826442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).