9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

C9H10FNO2S — CID 83821517

IUPAC9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNc2cccc(F)c21
InChIInChI=1S/C9H10FNO2S/c10-7-3-1-4-8-9(7)14(12,13)6-2-5-11-8/h1,3-4,11H,2,5-6H2
InChIKeyACFSZGCPSZKFPU-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.41
Rot. Bonds

About 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 83821517) has the molecular formula C9H10FNO2S and a molecular weight of 215.25 g/mol. Its IUPAC name is 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID83821517
Molecular FormulaC9H10FNO2S
Molecular Weight215.25 g/mol
Exact Mass215.04
IUPAC Name9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)CCCNc2cccc(F)c21
InChIInChI=1S/C9H10FNO2S/c10-7-3-1-4-8-9(7)14(12,13)6-2-5-11-8/h1,3-4,11H,2,5-6H2
InChIKeyACFSZGCPSZKFPU-UHFFFAOYSA-N
XLogP1.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
CID 115098598
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-8-amine
CID 115095942
8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 115094955
8-fluorospiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclopropane] 1,1-dioxide
CID 115096858
9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43155237
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 105357326
1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
CID 117015554
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
CID 83817675
(2-fluorophenyl)-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 57287537
6-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290409
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 83821517) is 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is O=S1(=O)CCCNc2cccc(F)c21.
What is the InChIKey of 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is ACFSZGCPSZKFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S/c10-7-3-1-4-8-9(7)14(12,13)6-2-5-11-8/h1,3-4,11H,2,5-6H2.
What are the key properties of 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 215.25 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 83821517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).