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

C21H22O2S — CID 6440217

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

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

4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid (PubChem CID 6440217) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
PubChem CID6440217
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C21H22O2S/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-19-18(13-17)21(2,3)10-11-24-19/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b14-12+
InChIKeyIHZBEOZNOCNBRM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid (CID 6440217) is 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid is C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid?
The InChIKey is IHZBEOZNOCNBRM-WYMLVPIESA-N. The full InChI is InChI=1S/C21H22O2S/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-19-18(13-17)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)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid?
4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]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)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 6440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).