O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate

C17H18O3S2 — CID 10616736

IUPACO-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate
SMILESCCOC(=S)SCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O3S2/c1-2-18-17(21)22-13-12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyCWSLXXSEIYTBGR-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.91
Rot. Bonds7

About O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate

O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate (PubChem CID 10616736) has the molecular formula C17H18O3S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate
PubChem CID10616736
Molecular FormulaC17H18O3S2
Molecular Weight334.46 g/mol
Exact Mass334.07
IUPAC NameO-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate
SMILESCCOC(=S)SCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O3S2/c1-2-18-17(21)22-13-12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyCWSLXXSEIYTBGR-UHFFFAOYSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate (CID 10616736) is O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate is CCOC(=S)SCCOc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate?
The InChIKey is CWSLXXSEIYTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S2/c1-2-18-17(21)22-13-12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3.
What are the key properties of O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate?
O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate has a molecular weight of 334.46 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(4-phenoxyphenoxy)ethylsulfanylmethanethioate is sourced from PubChem (CID 10616736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).