ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate

C17H15ClO4S — CID 140526080

IUPACethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cccc2oc3cc(Cl)ccc3c12)SC
InChIInChI=1S/C17H15ClO4S/c1-3-20-16(19)17(23-2)22-13-6-4-5-12-15(13)11-8-7-10(18)9-14(11)21-12/h4-9,17H,3H2,1-2H3
InChIKeyNMHSOSQRADEEHU-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate

ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate (PubChem CID 140526080) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate
PubChem CID140526080
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Nameethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate
SMILESCCOC(=O)C(Oc1cccc2oc3cc(Cl)ccc3c12)SC
InChIInChI=1S/C17H15ClO4S/c1-3-20-16(19)17(23-2)22-13-6-4-5-12-15(13)11-8-7-10(18)9-14(11)21-12/h4-9,17H,3H2,1-2H3
InChIKeyNMHSOSQRADEEHU-UHFFFAOYSA-N
XLogP4.87
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid
CID 140526076
2-(8-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetic acid
CID 140526078
O-ethyl 2-dibenzofuran-1-yloxypropanethioate
CID 87312649
ethyl 6-chloro-3-iodo-1-benzofuran-2-carboxylate
CID 168780929
(7-methyldibenzofuran-1-yl) acetate
CID 69395963
ethyl 2-[2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 4112757
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
ethyl (2S)-2-dibenzofuran-4-yloxypropanoate
CID 129404181
7-chlorodibenzofuran-1-carbaldehyde
CID 177081256
ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
CID 57023421
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate?
The IUPAC name of ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate (CID 140526080) is ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate.
What is the SMILES notation for ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate?
The canonical SMILES for ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate is CCOC(=O)C(Oc1cccc2oc3cc(Cl)ccc3c12)SC.
What is the InChIKey of ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate?
The InChIKey is NMHSOSQRADEEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-3-20-16(19)17(23-2)22-13-6-4-5-12-15(13)11-8-7-10(18)9-14(11)21-12/h4-9,17H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate?
ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate has a molecular weight of 350.82 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chlorodibenzofuran-1-yl)oxy-2-methylsulfanylacetate is sourced from PubChem (CID 140526080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).