ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate

C15H18O3S2 — CID 68831548

IUPACethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1cc2cc(O)ccc2s1
InChIInChI=1S/C15H18O3S2/c1-4-18-14(17)15(2,3)19-9-12-8-10-7-11(16)5-6-13(10)20-12/h5-8,16H,4,9H2,1-3H3
InChIKeyLSEBLDWVQNIYOA-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate

ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate (PubChem CID 68831548) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
PubChem CID68831548
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SCc1cc2cc(O)ccc2s1
InChIInChI=1S/C15H18O3S2/c1-4-18-14(17)15(2,3)19-9-12-8-10-7-11(16)5-6-13(10)20-12/h5-8,16H,4,9H2,1-3H3
InChIKeyLSEBLDWVQNIYOA-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate (CID 68831548) is ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)SCc1cc2cc(O)ccc2s1.
What is the InChIKey of ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is LSEBLDWVQNIYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S2/c1-4-18-14(17)15(2,3)19-9-12-8-10-7-11(16)5-6-13(10)20-12/h5-8,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate?
ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 310.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-hydroxy-1-benzothiophen-2-yl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 68831548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).