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

C22H24O2S — CID 10545954

IUPACmethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24-4)18-9-10-20-19(14-18)22(2,3)11-12-25-20/h5-10,13-14H,11-12H2,1-4H3/b15-13+
InChIKeyHAPXDMSFBDESOL-FYWRMAATSA-N
MW352.50 g/mol
LogP5.81
Rot. Bonds3

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

methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 10545954) has the molecular formula C22H24O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
PubChem CID10545954
Molecular FormulaC22H24O2S
Molecular Weight352.50 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24-4)18-9-10-20-19(14-18)22(2,3)11-12-25-20/h5-10,13-14H,11-12H2,1-4H3/b15-13+
InChIKeyHAPXDMSFBDESOL-FYWRMAATSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthylthio)benzoic acid
CID 3025918
methyl 4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoate
CID 14776662
4-[(E)-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 14776663
6-(1-(4-Carboxyphenyl)-1E-propen-2-yl)-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran
CID 6440217
4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid
CID 6450532
4-[(E)-2-(3,3-Dimethyl-2,3-dihydro-benzo[b]thiophen-5-yl)-propenyl]-benzoic acid
CID 14776682
Mls002667962
CID 245826
1H,3H-Thioxantheno[2,1,9-def]-2-benzopyran-1,3-dione
CID 84210
4-[(Z)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid
CID 14776672
4-[2-(4,4-Dimethyl-thiochroman-6-yl)-propenyl]-benzoic acid
CID 18507967
4-(Ethoxycarbonylmethylthio)-1,8-naphthalic anhydride
CID 305193
ethyl 9-oxo-9H-thioxanthene-2-carboxylate
CID 3019372

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate (CID 10545954) is methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1.
What is the InChIKey of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is HAPXDMSFBDESOL-FYWRMAATSA-N. The full InChI is InChI=1S/C22H24O2S/c1-15(13-16-5-7-17(8-6-16)21(23)24-4)18-9-10-20-19(14-18)22(2,3)11-12-25-20/h5-10,13-14H,11-12H2,1-4H3/b15-13+.
What are the key properties of methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 352.50 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 10545954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).