ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate

C14H16O4S2 — CID 70597295

IUPACethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate
SMILESCCOC(=O)C(Oc1cc(C)cs1)Oc1cc(C)cs1
InChIInChI=1S/C14H16O4S2/c1-4-16-13(15)14(17-11-5-9(2)7-19-11)18-12-6-10(3)8-20-12/h5-8,14H,4H2,1-3H3
InChIKeyOYCSAEMVCXACPQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.77
Rot. Bonds6

About ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate

ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate (PubChem CID 70597295) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate
PubChem CID70597295
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Nameethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate
SMILESCCOC(=O)C(Oc1cc(C)cs1)Oc1cc(C)cs1
InChIInChI=1S/C14H16O4S2/c1-4-16-13(15)14(17-11-5-9(2)7-19-11)18-12-6-10(3)8-20-12/h5-8,14H,4H2,1-3H3
InChIKeyOYCSAEMVCXACPQ-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate?
The IUPAC name of ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate (CID 70597295) is ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate is CCOC(=O)C(Oc1cc(C)cs1)Oc1cc(C)cs1.
What is the InChIKey of ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate?
The InChIKey is OYCSAEMVCXACPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-4-16-13(15)14(17-11-5-9(2)7-19-11)18-12-6-10(3)8-20-12/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate?
ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate has a molecular weight of 312.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[(4-methylthiophen-2-yl)oxy]acetate is sourced from PubChem (CID 70597295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).