ethyl 2-(3-sulfanylphenyl)acetate

C10H12O2S — CID 66764945

IUPACethyl 2-(3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cccc(S)c1
InChIInChI=1S/C10H12O2S/c1-2-12-10(11)7-8-4-3-5-9(13)6-8/h3-6,13H,2,7H2,1H3
InChIKeyJEINORNTPIIWCP-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-(3-sulfanylphenyl)acetate

ethyl 2-(3-sulfanylphenyl)acetate (PubChem CID 66764945) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is ethyl 2-(3-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-sulfanylphenyl)acetate
PubChem CID66764945
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Nameethyl 2-(3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cccc(S)c1
InChIInChI=1S/C10H12O2S/c1-2-12-10(11)7-8-4-3-5-9(13)6-8/h3-6,13H,2,7H2,1H3
InChIKeyJEINORNTPIIWCP-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-phenylacetate
CID 7590
[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
CID 53216302
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 2-[3-[2-(aminomethyl)phenoxy]phenyl]acetate
CID 54494277
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(3-sulfanylphenyl)acetate (CID 66764945) is ethyl 2-(3-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-sulfanylphenyl)acetate is CCOC(=O)Cc1cccc(S)c1.
What is the InChIKey of ethyl 2-(3-sulfanylphenyl)acetate?
The InChIKey is JEINORNTPIIWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-12-10(11)7-8-4-3-5-9(13)6-8/h3-6,13H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-sulfanylphenyl)acetate?
ethyl 2-(3-sulfanylphenyl)acetate has a molecular weight of 196.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-sulfanylphenyl)acetate is sourced from PubChem (CID 66764945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).