benzo[g][1,2]benzothiazepine 5-oxide

C13H9NOS — CID 139693296

IUPACbenzo[g][1,2]benzothiazepine 5-oxide
SMILESO=S1N=CC=Cc2c1ccc1ccccc21
InChIInChI=1S/C13H9NOS/c15-16-13-8-7-10-4-1-2-5-11(10)12(13)6-3-9-14-16/h1-9H
InChIKeyRSSMVSIOJONOMP-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.96
Rot. Bonds

About benzo[g][1,2]benzothiazepine 5-oxide

benzo[g][1,2]benzothiazepine 5-oxide (PubChem CID 139693296) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is benzo[g][1,2]benzothiazepine 5-oxide.

Molecular Properties

Compound Namebenzo[g][1,2]benzothiazepine 5-oxide
PubChem CID139693296
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Namebenzo[g][1,2]benzothiazepine 5-oxide
SMILESO=S1N=CC=Cc2c1ccc1ccccc21
InChIInChI=1S/C13H9NOS/c15-16-13-8-7-10-4-1-2-5-11(10)12(13)6-3-9-14-16/h1-9H
InChIKeyRSSMVSIOJONOMP-UHFFFAOYSA-N
XLogP2.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzo[g][1,2]benzothiazepine 5-oxide?
The IUPAC name of benzo[g][1,2]benzothiazepine 5-oxide (CID 139693296) is benzo[g][1,2]benzothiazepine 5-oxide.
What is the SMILES notation for benzo[g][1,2]benzothiazepine 5-oxide?
The canonical SMILES for benzo[g][1,2]benzothiazepine 5-oxide is O=S1N=CC=Cc2c1ccc1ccccc21.
What is the InChIKey of benzo[g][1,2]benzothiazepine 5-oxide?
The InChIKey is RSSMVSIOJONOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c15-16-13-8-7-10-4-1-2-5-11(10)12(13)6-3-9-14-16/h1-9H.
What are the key properties of benzo[g][1,2]benzothiazepine 5-oxide?
benzo[g][1,2]benzothiazepine 5-oxide has a molecular weight of 227.29 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[g][1,2]benzothiazepine 5-oxide is sourced from PubChem (CID 139693296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).