4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid

C21H22O2S — CID 6450532

IUPAC4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid
SMILESC/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22O2S/c1-14(16-5-7-17(8-6-16)20(22)23)12-15-4-9-19-18(13-15)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b14-12+
InChIKeyIXFGZAXVTMBUTB-WYMLVPIESA-N
MW338.47 g/mol
LogP5.72
Rot. Bonds3

About 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid

4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid (PubChem CID 6450532) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid
PubChem CID6450532
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid
SMILESC/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22O2S/c1-14(16-5-7-17(8-6-16)20(22)23)12-15-4-9-19-18(13-15)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b14-12+
InChIKeyIXFGZAXVTMBUTB-WYMLVPIESA-N
XLogP5.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid (CID 6450532) is 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid is C/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid?
The InChIKey is IXFGZAXVTMBUTB-WYMLVPIESA-N. The full InChI is InChI=1S/C21H22O2S/c1-14(16-5-7-17(8-6-16)20(22)23)12-15-4-9-19-18(13-15)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b14-12+.
What are the key properties of 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid?
4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid has a molecular weight of 338.47 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 6450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).