ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate

C22H21FO2S — CID 130417687

IUPACethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(F)c1
InChIInChI=1S/C22H21FO2S/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(2,3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3
InChIKeyCDJHTSGHHLXPDO-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.18
Rot. Bonds2

About ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate

ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate (PubChem CID 130417687) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
PubChem CID130417687
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Nameethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(F)c1
InChIInChI=1S/C22H21FO2S/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(2,3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3
InChIKeyCDJHTSGHHLXPDO-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.18
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
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 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
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
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
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
CID 137404696
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 15296880
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate (CID 130417687) is ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(F)c1.
What is the InChIKey of ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate?
The InChIKey is CDJHTSGHHLXPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(2,3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate?
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate has a molecular weight of 368.47 g/mol, XLogP of 5.18, 2 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-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate is sourced from PubChem (CID 130417687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).