4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid

C21H22O3S2 — CID 67734780

IUPAC4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)S(=S=O)CCC2(C)C
InChIInChI=1S/C21H22O3S2/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-18-19(13-17)26(25-24)11-10-21(18,2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
InChIKeyQTTYWKORAUNDTH-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.73
Rot. Bonds3

About 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid

4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid (PubChem CID 67734780) has the molecular formula C21H22O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
PubChem CID67734780
Molecular FormulaC21H22O3S2
Molecular Weight386.54 g/mol
Exact Mass386.10
IUPAC Name4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid
SMILESCC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)S(=S=O)CCC2(C)C
InChIInChI=1S/C21H22O3S2/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-18-19(13-17)26(25-24)11-10-21(18,2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)
InChIKeyQTTYWKORAUNDTH-UHFFFAOYSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4-[(Z)-2-(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 22026423
piperidine;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 159386403
4-[(E)-2-(5,5-dimethyl-3,4-dihydro-2H-1-benzothiepin-7-yl)prop-1-enyl]benzoic acid
CID 18646291
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439
4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
CID 6439763
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
CID 54087498
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid (CID 67734780) is 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid is CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)S(=S=O)CCC2(C)C.
What is the InChIKey of 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid?
The InChIKey is QTTYWKORAUNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S2/c1-14(12-15-4-6-16(7-5-15)20(22)23)17-8-9-18-19(13-17)26(25-24)11-10-21(18,2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid?
4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid has a molecular weight of 386.54 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-1-sulfinyl-2,3-dihydrothiochromen-7-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 67734780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).