1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide

C13H11NOS — CID 69327714

IUPAC1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide
SMILESO=S1N=Cc2ccccc2C2=C1C=CCC2
InChIInChI=1S/C13H11NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-2,4-6,8-9H,3,7H2
InChIKeyAPPPHSTYTQWQSQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.84
Rot. Bonds

About 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide

1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide (PubChem CID 69327714) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide.

Molecular Properties

Compound Name1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide
PubChem CID69327714
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide
SMILESO=S1N=Cc2ccccc2C2=C1C=CCC2
InChIInChI=1S/C13H11NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-2,4-6,8-9H,3,7H2
InChIKeyAPPPHSTYTQWQSQ-UHFFFAOYSA-N
XLogP2.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzothiazepinone
CID 18378675
Benzo[d][1,2]benzothiazepine 5-oxide
CID 67449702
5-oxo-4-(trifluoromethyl)-10H-benzo[d][1,2]benzothiazepine-11-thione
CID 88398807
5-Sulfanylidenebenzo[d][1,2]benzothiazepine
CID 68828862
4-Benzylthiazepine 1-oxide
CID 70393514
5-Thia-4-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaene
CID 91133896
Benzo[g][1,2]benzothiazepine 5-oxide
CID 139693296
4-Prop-2-enyl-1-sulfonyl-1lambda4,2-benzothiazepine
CID 174396078
4-Prop-2-enyl-1-sulfinyl-1lambda4,2-benzothiazepine
CID 174434424
5-Methyl-4-(2-methylphenyl)-1,2-thiazole
CID 143815267

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide?
The IUPAC name of 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide (CID 69327714) is 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide.
What is the SMILES notation for 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide?
The canonical SMILES for 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide is O=S1N=Cc2ccccc2C2=C1C=CCC2.
What is the InChIKey of 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide?
The InChIKey is APPPHSTYTQWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-2,4-6,8-9H,3,7H2.
What are the key properties of 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide?
1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide has a molecular weight of 229.30 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[d][3,2]benzothiazepine 5-oxide is sourced from PubChem (CID 69327714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).