4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid

C12H14O2S — CID 165485156

IUPAC4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCC1(C)CC(C(=O)O)Sc2ccccc21
InChIInChI=1S/C12H14O2S/c1-12(2)7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyGAKNSFMLTKAGCW-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.91
Rot. Bonds1

About 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid

4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid (PubChem CID 165485156) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
PubChem CID165485156
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCC1(C)CC(C(=O)O)Sc2ccccc21
InChIInChI=1S/C12H14O2S/c1-12(2)7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,7H2,1-2H3,(H,13,14)
InChIKeyGAKNSFMLTKAGCW-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
CID 86757174
2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
CID 54255576
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083
1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalene-2-carboxylic acid
CID 66351408
4,5-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84624389
(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromene-2-carboxylic acid
CID 129409736
2,4,4-triphenyl-2,3-dihydrothiochromene
CID 101125392
3-hydroxy-2H-1-benzothiophene-3-carboxylic acid
CID 82399650
5-phenylthiolane-2-carboxylic acid
CID 146504602
(2R)-2-amino-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)propanamide
CID 120873256
4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007144
(2S)-1,1,4,4-tetramethyl-2,3-dihydronaphthalen-2-ol
CID 7103216

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid?
The IUPAC name of 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid (CID 165485156) is 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid is CC1(C)CC(C(=O)O)Sc2ccccc21.
What is the InChIKey of 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid?
The InChIKey is GAKNSFMLTKAGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-12(2)7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,7H2,1-2H3,(H,13,14).
What are the key properties of 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid?
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid has a molecular weight of 222.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid is sourced from PubChem (CID 165485156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).