2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid

C19H18O4S — CID 19834242

IUPAC2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid
SMILESCC1(C)CCSc2ccc(-c3cc(C(=O)O)ccc3C(=O)O)cc21
InChIInChI=1S/C19H18O4S/c1-19(2)7-8-24-16-6-4-11(10-15(16)19)14-9-12(17(20)21)3-5-13(14)18(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXZLMIJWKMFUWGL-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.52
Rot. Bonds3

About 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid

2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid (PubChem CID 19834242) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid
PubChem CID19834242
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid
SMILESCC1(C)CCSc2ccc(-c3cc(C(=O)O)ccc3C(=O)O)cc21
InChIInChI=1S/C19H18O4S/c1-19(2)7-8-24-16-6-4-11(10-15(16)19)14-9-12(17(20)21)3-5-13(14)18(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyXZLMIJWKMFUWGL-UHFFFAOYSA-N
XLogP4.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-1H-indole-6-carboxylic acid
CID 118569913
diethyl 3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)benzene-1,2-dicarboxylate
CID 19834236
6-bromo-4,4-dimethyl-2,3-dihydrothiochromene-7-carboxylic acid
CID 91880678
4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid
CID 87668188
(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
CID 143077703
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
4-(hydroxymethyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzoic acid
CID 54300998
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid
CID 23005446
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
1-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-methoxyphenyl]ethanone
CID 157170321
4-[2-hydroxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 18768164

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid?
The IUPAC name of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid (CID 19834242) is 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid.
What is the SMILES notation for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid?
The canonical SMILES for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid is CC1(C)CCSc2ccc(-c3cc(C(=O)O)ccc3C(=O)O)cc21.
What is the InChIKey of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid?
The InChIKey is XZLMIJWKMFUWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-19(2)7-8-24-16-6-4-11(10-15(16)19)14-9-12(17(20)21)3-5-13(14)18(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid?
2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid has a molecular weight of 342.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)terephthalic acid is sourced from PubChem (CID 19834242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).