ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate

C15H21NO2S2 — CID 134280825

IUPACethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1SC(=S)N(CC)CC
InChIInChI=1S/C15H21NO2S2/c1-4-16(5-2)15(19)20-13-10-8-7-9-12(13)11-14(17)18-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyWFUWQJMZJDUMIJ-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.51
Rot. Bonds6

About ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate

ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate (PubChem CID 134280825) has the molecular formula C15H21NO2S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
PubChem CID134280825
Molecular FormulaC15H21NO2S2
Molecular Weight311.47 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1SC(=S)N(CC)CC
InChIInChI=1S/C15H21NO2S2/c1-4-16(5-2)15(19)20-13-10-8-7-9-12(13)11-14(17)18-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyWFUWQJMZJDUMIJ-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 45489731
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ethyl 2-[2-(chloromethyl)phenyl]acetate
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ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
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CID 11367771
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CID 66765216
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CID 174487319
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate (CID 134280825) is ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccccc1SC(=S)N(CC)CC.
What is the InChIKey of ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate?
The InChIKey is WFUWQJMZJDUMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S2/c1-4-16(5-2)15(19)20-13-10-8-7-9-12(13)11-14(17)18-6-3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate?
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate has a molecular weight of 311.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134280825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).