ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate

C18H20O3S — CID 58610580

IUPACethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CSCCO)c2)c1
InChIInChI=1S/C18H20O3S/c1-2-21-18(20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22-10-9-19/h3-8,11-12,19H,2,9-10,13H2,1H3
InChIKeyOFFRWMZBODXKTM-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.76
Rot. Bonds7

About ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate

ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate (PubChem CID 58610580) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
PubChem CID58610580
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Nameethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(CSCCO)c2)c1
InChIInChI=1S/C18H20O3S/c1-2-21-18(20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22-10-9-19/h3-8,11-12,19H,2,9-10,13H2,1H3
InChIKeyOFFRWMZBODXKTM-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate?
The IUPAC name of ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate (CID 58610580) is ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(CSCCO)c2)c1.
What is the InChIKey of ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate?
The InChIKey is OFFRWMZBODXKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-2-21-18(20)17-8-4-7-16(12-17)15-6-3-5-14(11-15)13-22-10-9-19/h3-8,11-12,19H,2,9-10,13H2,1H3.
What are the key properties of ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate?
ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate has a molecular weight of 316.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate is sourced from PubChem (CID 58610580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).