1-sulfonyl-1λ4,2-benzothiazepine

C9H7NO2S2 — CID 70208149

IUPAC1-sulfonyl-1λ4,2-benzothiazepine
SMILESO=S(=O)=S1N=CC=Cc2ccccc21
InChIInChI=1S/C9H7NO2S2/c11-14(12)13-9-6-2-1-4-8(9)5-3-7-10-13/h1-7H
InChIKeyQOFXWFNJJYFCCI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.47
Rot. Bonds

About 1-sulfonyl-1λ4,2-benzothiazepine

1-sulfonyl-1λ4,2-benzothiazepine (PubChem CID 70208149) has the molecular formula C9H7NO2S2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-sulfonyl-1λ4,2-benzothiazepine.

Molecular Properties

Compound Name1-sulfonyl-1λ4,2-benzothiazepine
PubChem CID70208149
Molecular FormulaC9H7NO2S2
Molecular Weight225.29 g/mol
Exact Mass224.99
IUPAC Name1-sulfonyl-1λ4,2-benzothiazepine
SMILESO=S(=O)=S1N=CC=Cc2ccccc21
InChIInChI=1S/C9H7NO2S2/c11-14(12)13-9-6-2-1-4-8(9)5-3-7-10-13/h1-7H
InChIKeyQOFXWFNJJYFCCI-UHFFFAOYSA-N
XLogP1.47
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-sulfonyl-1λ4,2-benzothiazepine?
The IUPAC name of 1-sulfonyl-1λ4,2-benzothiazepine (CID 70208149) is 1-sulfonyl-1λ4,2-benzothiazepine.
What is the SMILES notation for 1-sulfonyl-1λ4,2-benzothiazepine?
The canonical SMILES for 1-sulfonyl-1λ4,2-benzothiazepine is O=S(=O)=S1N=CC=Cc2ccccc21.
What is the InChIKey of 1-sulfonyl-1λ4,2-benzothiazepine?
The InChIKey is QOFXWFNJJYFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S2/c11-14(12)13-9-6-2-1-4-8(9)5-3-7-10-13/h1-7H.
What are the key properties of 1-sulfonyl-1λ4,2-benzothiazepine?
1-sulfonyl-1λ4,2-benzothiazepine has a molecular weight of 225.29 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonyl-1λ4,2-benzothiazepine is sourced from PubChem (CID 70208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).