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

C13H9NOS — CID 67449702

IUPACbenzo[d][1,2]benzothiazepine 5-oxide
SMILESO=S1N=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C13H9NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H
InChIKeyKLGFZKPACWYNOA-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds

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

benzo[d][1,2]benzothiazepine 5-oxide (PubChem CID 67449702) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is benzo[d][1,2]benzothiazepine 5-oxide.

Molecular Properties

Compound Namebenzo[d][1,2]benzothiazepine 5-oxide
PubChem CID67449702
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Namebenzo[d][1,2]benzothiazepine 5-oxide
SMILESO=S1N=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C13H9NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H
InChIKeyKLGFZKPACWYNOA-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzothiazepinone
CID 18378675
Benzothiadiazepinone
CID 129671304
5-oxo-4-(trifluoromethyl)-10H-benzo[d][1,2]benzothiazepine-11-thione
CID 88398807
Dibenzodithiazocine
CID 129873979
5-Sulfanylidenebenzo[d][1,2]benzothiazepine
CID 68828862
1,2-Dihydrobenzo[d][3,2]benzothiazepine 5-oxide
CID 69327714
1,1-Dihydroxy-1lambda4,2-benzothiazepine
CID 70204921
1-Sulfonyl-1lambda4,2-benzothiazepine
CID 70208149
4-Benzylthiazepine 1-oxide
CID 70393514
Benzo[g][1,2]benzothiazepine 5-oxide
CID 139693296
1-Imino-1lambda4,2-benzothiazepine
CID 139931604
2-Oxido-1lambda4,2-benzothiazepin-2-ium 1-oxide
CID 154383012

Frequently Asked Questions

What is the IUPAC name of benzo[d][1,2]benzothiazepine 5-oxide?
The IUPAC name of benzo[d][1,2]benzothiazepine 5-oxide (CID 67449702) is benzo[d][1,2]benzothiazepine 5-oxide.
What is the SMILES notation for benzo[d][1,2]benzothiazepine 5-oxide?
The canonical SMILES for benzo[d][1,2]benzothiazepine 5-oxide is O=S1N=Cc2ccccc2-c2ccccc21.
What is the InChIKey of benzo[d][1,2]benzothiazepine 5-oxide?
The InChIKey is KLGFZKPACWYNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H.
What are the key properties of benzo[d][1,2]benzothiazepine 5-oxide?
benzo[d][1,2]benzothiazepine 5-oxide has a molecular weight of 227.29 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[d][1,2]benzothiazepine 5-oxide is sourced from PubChem (CID 67449702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).