4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

C11H14O2S — CID 143356879

IUPAC4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESCC1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C11H14O2S/c1-9-6-7-14(12,13)11-5-3-2-4-10(11)8-9/h2-5,9H,6-8H2,1H3
InChIKeyLPPFKHLQEFKHCK-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.04
Rot. Bonds

About 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide

4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (PubChem CID 143356879) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
PubChem CID143356879
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
SMILESCC1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C11H14O2S/c1-9-6-7-14(12,13)11-5-3-2-4-10(11)8-9/h2-5,9H,6-8H2,1H3
InChIKeyLPPFKHLQEFKHCK-UHFFFAOYSA-N
XLogP2.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide 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

1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-amine;ethane
CID 142226253
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
(4S)-4-methyl-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
CID 118170673
methane;2-methyl-2,3-dihydro-1H-indene
CID 142040721
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
N-(2,4-dimethylcyclohexyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63995270
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 117198175
4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
(10S,11R)-11-methyl-2λ6-thia-1-azatricyclo[8.2.1.03,8]trideca-3,5,7-triene 2,2-dioxide
CID 134858524
(1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 43115268

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide (CID 143356879) is 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is CC1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is LPPFKHLQEFKHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9-6-7-14(12,13)11-5-3-2-4-10(11)8-9/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide?
4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 210.30 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 143356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).