9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

C10H12FNO2S — CID 43155237

IUPAC9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESNC1CCCS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C10H12FNO2S/c11-8-4-1-3-7-9(12)5-2-6-15(13,14)10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyVZOFXWXJJIBCHK-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.39
Rot. Bonds

About 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine

9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (PubChem CID 43155237) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.

Molecular Properties

Compound Name9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
PubChem CID43155237
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
SMILESNC1CCCS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C10H12FNO2S/c11-8-4-1-3-7-9(12)5-2-6-15(13,14)10(7)8/h1,3-4,9H,2,5-6,12H2
InChIKeyVZOFXWXJJIBCHK-UHFFFAOYSA-N
XLogP1.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine with MolForge

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Related Compounds

(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine
CID 131037945
(4R)-8-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 93344706
9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 83821517
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153235
7-bromo-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43345411
4-fluoro-2,3-dihydro-1H-inden-1-amine;methanamine
CID 175262813
7-tert-butyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43155239
9-bromo-N-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 43539606
4,4,8-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-3-amine
CID 83233628
5-amino-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82401385
(1S)-5-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-amine
CID 131122901
(4R)-N-[(2-ethoxyphenyl)methyl]-8-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 99856215

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The IUPAC name of 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine (CID 43155237) is 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine.
What is the SMILES notation for 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The canonical SMILES for 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is NC1CCCS(=O)(=O)c2c(F)cccc21.
What is the InChIKey of 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
The InChIKey is VZOFXWXJJIBCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-8-4-1-3-7-9(12)5-2-6-15(13,14)10(7)8/h1,3-4,9H,2,5-6,12H2.
What are the key properties of 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine?
9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine has a molecular weight of 229.28 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine is sourced from PubChem (CID 43155237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).