methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate

C13H16O2S — CID 138563831

IUPACmethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc2C1(C)C
InChIInChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3
InChIKeyRYQJZAUPDROMIN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.86
Rot. Bonds1

About methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate

methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate (PubChem CID 138563831) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
PubChem CID138563831
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namemethyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate
SMILESCOC(=O)C1CSc2ccccc2C1(C)C
InChIInChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3
InChIKeyRYQJZAUPDROMIN-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate 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

methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
methyl (10R,11S,12S)-21,21-dicyano-11-phenyl-8-thiapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2,4,6,13,15,17,19-heptaene-12-carboxylate
CID 102335857
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 90362386
methyl 4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 11806156
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
CID 175000111
methyl 2-(4-amino-2,3-dihydrothiochromen-4-yl)acetate
CID 79848760
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
dimethyl 5,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 134612623

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate (CID 138563831) is methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate is COC(=O)C1CSc2ccccc2C1(C)C.
What is the InChIKey of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
The InChIKey is RYQJZAUPDROMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(2)9-6-4-5-7-11(9)16-8-10(13)12(14)15-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate?
methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate has a molecular weight of 236.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2,3-dihydrothiochromene-3-carboxylate is sourced from PubChem (CID 138563831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).