1lambda4,2-benzothiazepine 1-oxide

C9H7NOS — CID 18378675

IUPAC1lambda4,2-benzothiazepine 1-oxide
SMILESO=S1N=CC=Cc2ccccc21
InChIInChI=1S/C9H7NOS/c11-12-9-6-2-1-4-8(9)5-3-7-10-12/h1-7H
InChIKeyPSYYHKIRDZMRAC-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.81
Rot. Bonds

About 1lambda4,2-benzothiazepine 1-oxide

1lambda4,2-benzothiazepine 1-oxide (PubChem CID 18378675) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 1lambda4,2-benzothiazepine 1-oxide.

Molecular Properties

Compound Name1lambda4,2-benzothiazepine 1-oxide
PubChem CID18378675
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name1lambda4,2-benzothiazepine 1-oxide
SMILESO=S1N=CC=Cc2ccccc21
InChIInChI=1S/C9H7NOS/c11-12-9-6-2-1-4-8(9)5-3-7-10-12/h1-7H
InChIKeyPSYYHKIRDZMRAC-UHFFFAOYSA-N
XLogP1.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Phenylisothiazole
CID 265813
Benzothiazonine
CID 20541342
Benzodithiazepine
CID 22614737
Benzothiazinone
CID 54075749
Benzo[d][1,2]benzothiazepine 5-oxide
CID 67449702
Benzothiadiazepinone
CID 129671304
5-oxo-4-(trifluoromethyl)-10H-benzo[d][1,2]benzothiazepine-11-thione
CID 88398807
2-Aminobenzothiazinone
CID 175639845
4-Deuterio-5-phenyl-1,2-thiazole
CID 10583124
[1]Benzothiolo[2,3-f]thiazepine 1-oxide
CID 67958002
5-Sulfanylidenebenzo[d][1,2]benzothiazepine
CID 68828862
1,2-Dihydrobenzo[d][3,2]benzothiazepine 5-oxide
CID 69327714

Frequently Asked Questions

What is the IUPAC name of 1lambda4,2-benzothiazepine 1-oxide?
The IUPAC name of 1lambda4,2-benzothiazepine 1-oxide (CID 18378675) is 1lambda4,2-benzothiazepine 1-oxide.
What is the SMILES notation for 1lambda4,2-benzothiazepine 1-oxide?
The canonical SMILES for 1lambda4,2-benzothiazepine 1-oxide is O=S1N=CC=Cc2ccccc21.
What is the InChIKey of 1lambda4,2-benzothiazepine 1-oxide?
The InChIKey is PSYYHKIRDZMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-12-9-6-2-1-4-8(9)5-3-7-10-12/h1-7H.
What are the key properties of 1lambda4,2-benzothiazepine 1-oxide?
1lambda4,2-benzothiazepine 1-oxide has a molecular weight of 177.23 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1lambda4,2-benzothiazepine 1-oxide is sourced from PubChem (CID 18378675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).