2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid

C21H22O2S — CID 54255576

IUPAC2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)CC(CC=Cc2ccccc2C(=O)O)Sc2ccccc21
InChIInChI=1S/C21H22O2S/c1-21(2)14-16(24-19-13-6-5-12-18(19)21)10-7-9-15-8-3-4-11-17(15)20(22)23/h3-9,11-13,16H,10,14H2,1-2H3,(H,22,23)
InChIKeyQZUVBFKPZPKREK-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.63
Rot. Bonds4

About 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid

2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid (PubChem CID 54255576) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
PubChem CID54255576
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)CC(CC=Cc2ccccc2C(=O)O)Sc2ccccc21
InChIInChI=1S/C21H22O2S/c1-21(2)14-16(24-19-13-6-5-12-18(19)21)10-7-9-15-8-3-4-11-17(15)20(22)23/h3-9,11-13,16H,10,14H2,1-2H3,(H,22,23)
InChIKeyQZUVBFKPZPKREK-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(bromomethyl)-4,4-dimethyl-2,3-dihydrothiochromene
CID 86757174
4,4-dimethyl-2,3-dihydrothiochromene-2-carboxylic acid
CID 165485156
2-but-1-enylbenzoic acid
CID 66860810
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid
CID 173220585
2-hept-1-enylbenzoic acid
CID 70379014
2-[3-(2,3,4,5-tetramethyl-1,2,3,4-tetrahydronaphthalen-1-yl)prop-1-enyl]benzoic acid
CID 54420564
2-formylbenzoic acid;methoxymethane
CID 90858085
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
1,1-dimethyl-2,3-dihydroindene-4-carboxylic acid
CID 600258
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid (CID 54255576) is 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid is CC1(C)CC(CC=Cc2ccccc2C(=O)O)Sc2ccccc21.
What is the InChIKey of 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is QZUVBFKPZPKREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-21(2)14-16(24-19-13-6-5-12-18(19)21)10-7-9-15-8-3-4-11-17(15)20(22)23/h3-9,11-13,16H,10,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid?
2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 338.47 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethyl-2,3-dihydrothiochromen-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54255576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).