3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate

C19H29NO2S — CID 73348823

IUPAC3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate
SMILESCCN(CC)CCSC(C(=O)OCC=C(C)C)c1ccccc1
InChIInChI=1S/C19H29NO2S/c1-5-20(6-2)13-15-23-18(17-10-8-7-9-11-17)19(21)22-14-12-16(3)4/h7-12,18H,5-6,13-15H2,1-4H3
InChIKeyAFRNYKHUZYGINS-UHFFFAOYSA-N
MW335.51 g/mol
LogP4.31
Rot. Bonds10

About 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate

3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate (PubChem CID 73348823) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate
PubChem CID73348823
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate
SMILESCCN(CC)CCSC(C(=O)OCC=C(C)C)c1ccccc1
InChIInChI=1S/C19H29NO2S/c1-5-20(6-2)13-15-23-18(17-10-8-7-9-11-17)19(21)22-14-12-16(3)4/h7-12,18H,5-6,13-15H2,1-4H3
InChIKeyAFRNYKHUZYGINS-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate?
The IUPAC name of 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate (CID 73348823) is 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate.
What is the SMILES notation for 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate?
The canonical SMILES for 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate is CCN(CC)CCSC(C(=O)OCC=C(C)C)c1ccccc1.
What is the InChIKey of 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate?
The InChIKey is AFRNYKHUZYGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-5-20(6-2)13-15-23-18(17-10-8-7-9-11-17)19(21)22-14-12-16(3)4/h7-12,18H,5-6,13-15H2,1-4H3.
What are the key properties of 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate?
3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate has a molecular weight of 335.51 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2-[2-(diethylamino)ethylsulfanyl]-2-phenylacetate is sourced from PubChem (CID 73348823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).