ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate

C14H14O3S — CID 73013817

IUPACethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(O)c2cc(SC)ccc2c1
InChIInChI=1S/C14H14O3S/c1-3-17-14(16)10-6-9-4-5-11(18-2)8-12(9)13(15)7-10/h4-8,15H,3H2,1-2H3
InChIKeyXMLQTSNTIPLNNK-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.44
Rot. Bonds3

About ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate

ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate (PubChem CID 73013817) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate
PubChem CID73013817
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Nameethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(O)c2cc(SC)ccc2c1
InChIInChI=1S/C14H14O3S/c1-3-17-14(16)10-6-9-4-5-11(18-2)8-12(9)13(15)7-10/h4-8,15H,3H2,1-2H3
InChIKeyXMLQTSNTIPLNNK-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate (CID 73013817) is ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate is CCOC(=O)c1cc(O)c2cc(SC)ccc2c1.
What is the InChIKey of ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate?
The InChIKey is XMLQTSNTIPLNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-3-17-14(16)10-6-9-4-5-11(18-2)8-12(9)13(15)7-10/h4-8,15H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate?
ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate is sourced from PubChem (CID 73013817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).