(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

C13H18O2S — CID 59097098

IUPAC(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESC[C@H]1CC(C)(C)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18O2S/c1-10-8-13(2,3)9-16(14,15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyGURQPLYYOIKWEY-JTQLQIEISA-N
MW238.35 g/mol
LogP2.99
Rot. Bonds

About (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide

(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (PubChem CID 59097098) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.

Molecular Properties

Compound Name(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
PubChem CID59097098
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
SMILESC[C@H]1CC(C)(C)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H18O2S/c1-10-8-13(2,3)9-16(14,15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyGURQPLYYOIKWEY-JTQLQIEISA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-3,3,5-trimethyl-4,5-dihydro-2H-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

(4R,5S)-3,3,5-trimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59097141
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
(4R,5R)-3,3,4-trimethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 59109019
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4,4-dimethylcyclohexan-1-amine
CID 65420749
(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 59108983
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54263126
3-(3-methylazetidin-3-yl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 79451210
3-ethyl-5-phenyl-3-propyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67569586
(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 18665628
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-4-methylcyclohexan-1-amine
CID 65420282

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The IUPAC name of (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide (CID 59097098) is (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide.
What is the SMILES notation for (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The canonical SMILES for (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is C[C@H]1CC(C)(C)CS(=O)(=O)c2ccccc21.
What is the InChIKey of (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
The InChIKey is GURQPLYYOIKWEY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-8-13(2,3)9-16(14,15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide?
(5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide has a molecular weight of 238.35 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3,5-trimethyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide is sourced from PubChem (CID 59097098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).