1,1-dihydroxy-1λ4,2-benzothiazepine

C9H9NO2S — CID 70204921

IUPAC1,1-dihydroxy-1λ4,2-benzothiazepine
SMILESOS1(O)N=CC=Cc2ccccc21
InChIInChI=1S/C9H9NO2S/c11-13(12)9-6-2-1-4-8(9)5-3-7-10-13/h1-7,11-12H
InChIKeyJTDOYXWQLLGVIS-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.81
Rot. Bonds

About 1,1-dihydroxy-1λ4,2-benzothiazepine

1,1-dihydroxy-1λ4,2-benzothiazepine (PubChem CID 70204921) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1,1-dihydroxy-1λ4,2-benzothiazepine.

Molecular Properties

Compound Name1,1-dihydroxy-1λ4,2-benzothiazepine
PubChem CID70204921
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1,1-dihydroxy-1λ4,2-benzothiazepine
SMILESOS1(O)N=CC=Cc2ccccc21
InChIInChI=1S/C9H9NO2S/c11-13(12)9-6-2-1-4-8(9)5-3-7-10-13/h1-7,11-12H
InChIKeyJTDOYXWQLLGVIS-UHFFFAOYSA-N
XLogP2.81
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-1λ4,2-benzothiazepine?
The IUPAC name of 1,1-dihydroxy-1λ4,2-benzothiazepine (CID 70204921) is 1,1-dihydroxy-1λ4,2-benzothiazepine.
What is the SMILES notation for 1,1-dihydroxy-1λ4,2-benzothiazepine?
The canonical SMILES for 1,1-dihydroxy-1λ4,2-benzothiazepine is OS1(O)N=CC=Cc2ccccc21.
What is the InChIKey of 1,1-dihydroxy-1λ4,2-benzothiazepine?
The InChIKey is JTDOYXWQLLGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-13(12)9-6-2-1-4-8(9)5-3-7-10-13/h1-7,11-12H.
What are the key properties of 1,1-dihydroxy-1λ4,2-benzothiazepine?
1,1-dihydroxy-1λ4,2-benzothiazepine has a molecular weight of 195.24 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-1λ4,2-benzothiazepine is sourced from PubChem (CID 70204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).