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

C23H26O2S — CID 13478162

IUPACethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C23H26O2S/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+
InChIKeyYWQVMUBBTCKAMA-JQIJEIRASA-N
MW366.53 g/mol
LogP6.20
Rot. Bonds4

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

ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 13478162) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
PubChem CID13478162
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Nameethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C23H26O2S/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+
InChIKeyYWQVMUBBTCKAMA-JQIJEIRASA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate (CID 13478162) is ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCS3)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is YWQVMUBBTCKAMA-JQIJEIRASA-N. The full InChI is InChI=1S/C23H26O2S/c1-5-25-22(24)18-8-6-17(7-9-18)14-16(2)19-10-11-21-20(15-19)23(3,4)12-13-26-21/h6-11,14-15H,5,12-13H2,1-4H3/b16-14+.
What are the key properties of ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate?
ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 366.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 13478162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).