ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate

C17H18O4S — CID 10336028

IUPACethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate
SMILESCCOC(=O)SCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-2-19-17(18)22-13-12-20-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyHZMLHQJAAGKRTM-UHFFFAOYSA-N
MW318.39 g/mol
LogP4.75
Rot. Bonds7

About ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate

ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate (PubChem CID 10336028) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate.

Molecular Properties

Compound Nameethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate
PubChem CID10336028
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Nameethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate
SMILESCCOC(=O)SCCOc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18O4S/c1-2-19-17(18)22-13-12-20-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKeyHZMLHQJAAGKRTM-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate?
The IUPAC name of ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate (CID 10336028) is ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate.
What is the SMILES notation for ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate?
The canonical SMILES for ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate is CCOC(=O)SCCOc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate?
The InChIKey is HZMLHQJAAGKRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-2-19-17(18)22-13-12-20-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3.
What are the key properties of ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate?
ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate has a molecular weight of 318.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenoxyphenoxy)ethylsulfanylformate is sourced from PubChem (CID 10336028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).