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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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).