1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide

C13H11NO2S — CID 70981164

IUPAC1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)N=c2ccccc2=CC2=C1C=CCC2
InChIInChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1,3-5,7-9H,2,6H2
InChIKeyDPKSIAJGGHANMK-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.03
Rot. Bonds

About 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide

1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide (PubChem CID 70981164) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide
PubChem CID70981164
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide
SMILESO=S1(=O)N=c2ccccc2=CC2=C1C=CCC2
InChIInChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1,3-5,7-9H,2,6H2
InChIKeyDPKSIAJGGHANMK-UHFFFAOYSA-N
XLogP1.03
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide?
The IUPAC name of 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide (CID 70981164) is 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide?
The canonical SMILES for 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide is O=S1(=O)N=c2ccccc2=CC2=C1C=CCC2.
What is the InChIKey of 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide?
The InChIKey is DPKSIAJGGHANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-17(16)13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14-17/h1,3-5,7-9H,2,6H2.
What are the key properties of 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide?
1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide has a molecular weight of 245.30 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[c][2,1]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 70981164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).