1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane

C12H19NO2S — CID 142226253

IUPAC1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane
SMILESCC.NC1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C10H13NO2S.C2H6/c11-9-5-6-14(12,13)10-4-2-1-3-8(10)7-9;1-2/h1-4,9H,5-7,11H2;1-2H3
InChIKeyKOFJRZVTDMRORQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.76
Rot. Bonds

About 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane

1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane (PubChem CID 142226253) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane.

Molecular Properties

Compound Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane
PubChem CID142226253
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane
SMILESCC.NC1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C10H13NO2S.C2H6/c11-9-5-6-14(12,13)10-4-2-1-3-8(10)7-9;1-2/h1-4,9H,5-7,11H2;1-2H3
InChIKeyKOFJRZVTDMRORQ-UHFFFAOYSA-N
XLogP1.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 143356879
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
1,2,3,4-tetrahydronaphthalen-2-amine;trihydrochloride
CID 67686398
benzene;1,2,3,4-tetrahydronaphthalen-2-amine
CID 66647094
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117198175
(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 57377025
9-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 132992798
(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 43115268
2-ethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 44719299
2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 22238025
1,1-dioxo-2,3-dihydrothiochromen-4-one;ethane
CID 90931933

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane?
The IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane (CID 142226253) is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane.
What is the SMILES notation for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane?
The canonical SMILES for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane is CC.NC1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane?
The InChIKey is KOFJRZVTDMRORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.C2H6/c11-9-5-6-14(12,13)10-4-2-1-3-8(10)7-9;1-2/h1-4,9H,5-7,11H2;1-2H3.
What are the key properties of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane?
1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane has a molecular weight of 241.36 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane is sourced from PubChem (CID 142226253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).