(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

C9H10O3S — CID 134963054

IUPAC(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESC[C@@H]1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C9H10O3S/c1-7-6-13(10,11)12-9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3/t7-/m1/s1
InChIKeyCAAMIXQJXPDGKN-SSDOTTSWSA-N
MW198.24 g/mol
LogP1.51
Rot. Bonds

About (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 134963054) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID134963054
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESC[C@@H]1CS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C9H10O3S/c1-7-6-13(10,11)12-9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3/t7-/m1/s1
InChIKeyCAAMIXQJXPDGKN-SSDOTTSWSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-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

(4S)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 139051098
2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-amine;(NZ)-N-(2,2-dioxo-1,2λ6-benzoxathiin-4-ylidene)hydroxylamine
CID 172985192
4-methyl-3,4-dihydro-1,2-benzodioxine
CID 54240008
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]ethanol
CID 134968861
(2R,3S)-4-(3,5-difluorophenyl)-1-[(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-4-yl)amino]-3-(methylamino)butan-2-ol
CID 89373314
5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
CID 142226246
(2R,4R)-4-methyl-2-phenyl-3,4-dihydro-2H-chromene
CID 100969448
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
(4S)-4-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 840171
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (CID 134963054) is (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is C[C@@H]1CS(=O)(=O)Oc2ccccc21.
What is the InChIKey of (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is CAAMIXQJXPDGKN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10O3S/c1-7-6-13(10,11)12-9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3/t7-/m1/s1.
What are the key properties of (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 198.24 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 134963054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).