ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

C28H34O2S — CID 15296880

IUPACethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
SMILESCCCCC1(CCCC)CCSc2ccc(C#Cc3ccc(C(=O)OCC)cc3)cc21
InChIInChI=1S/C28H34O2S/c1-4-7-17-28(18-8-5-2)19-20-31-26-16-13-23(21-25(26)28)10-9-22-11-14-24(15-12-22)27(29)30-6-3/h11-16,21H,4-8,17-20H2,1-3H3
InChIKeyVLKRQGSALTUJBS-UHFFFAOYSA-N
MW434.65 g/mol
LogP7.38
Rot. Bonds8

About ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (PubChem CID 15296880) has the molecular formula C28H34O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
PubChem CID15296880
Molecular FormulaC28H34O2S
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Nameethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
SMILESCCCCC1(CCCC)CCSc2ccc(C#Cc3ccc(C(=O)OCC)cc3)cc21
InChIInChI=1S/C28H34O2S/c1-4-7-17-28(18-8-5-2)19-20-31-26-16-13-23(21-25(26)28)10-9-22-11-14-24(15-12-22)27(29)30-6-3/h11-16,21H,4-8,17-20H2,1-3H3
InChIKeyVLKRQGSALTUJBS-UHFFFAOYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
CID 54312890
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57172062
ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 160816797
[5-[2-(4,4-diethyl-2,3-dihydrothiochromen-6-yl)ethynyl]thiophen-2-yl] acetate
CID 70197109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (CID 15296880) is ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is CCCCC1(CCCC)CCSc2ccc(C#Cc3ccc(C(=O)OCC)cc3)cc21.
What is the InChIKey of ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The InChIKey is VLKRQGSALTUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2S/c1-4-7-17-28(18-8-5-2)19-20-31-26-16-13-23(21-25(26)28)10-9-22-11-14-24(15-12-22)27(29)30-6-3/h11-16,21H,4-8,17-20H2,1-3H3.
What are the key properties of ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate has a molecular weight of 434.65 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is sourced from PubChem (CID 15296880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).