[1]benzothiolo[2,3-f]thiazepine 1-oxide

C11H7NOS2 — CID 67958002

IUPAC[1]benzothiolo[2,3-f]thiazepine 1-oxide
SMILESO=S1N=CC=Cc2sc3ccccc3c21
InChIInChI=1S/C11H7NOS2/c13-15-11-8-4-1-2-5-9(8)14-10(11)6-3-7-12-15/h1-7H
InChIKeyADEPOXJYSRYXRW-UHFFFAOYSA-N
MW233.32 g/mol
LogP3.02
Rot. Bonds

About [1]benzothiolo[2,3-f]thiazepine 1-oxide

[1]benzothiolo[2,3-f]thiazepine 1-oxide (PubChem CID 67958002) has the molecular formula C11H7NOS2 and a molecular weight of 233.32 g/mol. Its IUPAC name is [1]benzothiolo[2,3-f]thiazepine 1-oxide.

Molecular Properties

Compound Name[1]benzothiolo[2,3-f]thiazepine 1-oxide
PubChem CID67958002
Molecular FormulaC11H7NOS2
Molecular Weight233.32 g/mol
Exact Mass233.00
IUPAC Name[1]benzothiolo[2,3-f]thiazepine 1-oxide
SMILESO=S1N=CC=Cc2sc3ccccc3c21
InChIInChI=1S/C11H7NOS2/c13-15-11-8-4-1-2-5-9(8)14-10(11)6-3-7-12-15/h1-7H
InChIKeyADEPOXJYSRYXRW-UHFFFAOYSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzothiazepinone
CID 18378675
1-Oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine
CID 67957961
3-Azido-[1]benzothiolo[2,3-f]thiazepine 1-oxide
CID 140634016

Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[2,3-f]thiazepine 1-oxide?
The IUPAC name of [1]benzothiolo[2,3-f]thiazepine 1-oxide (CID 67958002) is [1]benzothiolo[2,3-f]thiazepine 1-oxide.
What is the SMILES notation for [1]benzothiolo[2,3-f]thiazepine 1-oxide?
The canonical SMILES for [1]benzothiolo[2,3-f]thiazepine 1-oxide is O=S1N=CC=Cc2sc3ccccc3c21.
What is the InChIKey of [1]benzothiolo[2,3-f]thiazepine 1-oxide?
The InChIKey is ADEPOXJYSRYXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS2/c13-15-11-8-4-1-2-5-9(8)14-10(11)6-3-7-12-15/h1-7H.
What are the key properties of [1]benzothiolo[2,3-f]thiazepine 1-oxide?
[1]benzothiolo[2,3-f]thiazepine 1-oxide has a molecular weight of 233.32 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzothiolo[2,3-f]thiazepine 1-oxide is sourced from PubChem (CID 67958002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).