ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate

C24H22O3S — CID 141025567

IUPACethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate
SMILESCC#CCOc1ccc(SC(C(=O)OCC)c2cccc3ccccc23)cc1
InChIInChI=1S/C24H22O3S/c1-3-5-17-27-19-13-15-20(16-14-19)28-23(24(25)26-4-2)22-12-8-10-18-9-6-7-11-21(18)22/h6-16,23H,4,17H2,1-2H3
InChIKeyCRYPKVLERNQYDW-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.64
Rot. Bonds7

About ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate

ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate (PubChem CID 141025567) has the molecular formula C24H22O3S and a molecular weight of 390.50 g/mol. Its IUPAC name is ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate
PubChem CID141025567
Molecular FormulaC24H22O3S
Molecular Weight390.50 g/mol
Exact Mass390.13
IUPAC Nameethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate
SMILESCC#CCOc1ccc(SC(C(=O)OCC)c2cccc3ccccc23)cc1
InChIInChI=1S/C24H22O3S/c1-3-5-17-27-19-13-15-20(16-14-19)28-23(24(25)26-4-2)22-12-8-10-18-9-6-7-11-21(18)22/h6-16,23H,4,17H2,1-2H3
InChIKeyCRYPKVLERNQYDW-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate?
The IUPAC name of ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate (CID 141025567) is ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate.
What is the SMILES notation for ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate?
The canonical SMILES for ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate is CC#CCOc1ccc(SC(C(=O)OCC)c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate?
The InChIKey is CRYPKVLERNQYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3S/c1-3-5-17-27-19-13-15-20(16-14-19)28-23(24(25)26-4-2)22-12-8-10-18-9-6-7-11-21(18)22/h6-16,23H,4,17H2,1-2H3.
What are the key properties of ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate?
ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate has a molecular weight of 390.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-naphthalen-1-ylacetate is sourced from PubChem (CID 141025567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).