1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine

C11H8N2OS2 — CID 67957961

IUPAC1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine
SMILESNC1=NS(=O)c2c(sc3ccccc23)C=C1
InChIInChI=1S/C11H8N2OS2/c12-10-6-5-9-11(16(14)13-10)7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,13)
InChIKeyRZHUOGWBMTWCAG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.31
Rot. Bonds

About 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine

1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine (PubChem CID 67957961) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine.

Molecular Properties

Compound Name1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine
PubChem CID67957961
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine
SMILESNC1=NS(=O)c2c(sc3ccccc23)C=C1
InChIInChI=1S/C11H8N2OS2/c12-10-6-5-9-11(16(14)13-10)7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,13)
InChIKeyRZHUOGWBMTWCAG-UHFFFAOYSA-N
XLogP2.31
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine?
The IUPAC name of 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine (CID 67957961) is 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine.
What is the SMILES notation for 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine?
The canonical SMILES for 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine is NC1=NS(=O)c2c(sc3ccccc23)C=C1.
What is the InChIKey of 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine?
The InChIKey is RZHUOGWBMTWCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c12-10-6-5-9-11(16(14)13-10)7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,13).
What are the key properties of 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine?
1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine has a molecular weight of 248.33 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-[1]benzothiolo[2,3-f]thiazepin-3-amine is sourced from PubChem (CID 67957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).