ethyl 2-hydroxy-2-phenylsulfanylacetate

C10H12O3S — CID 101019068

IUPACethyl 2-hydroxy-2-phenylsulfanylacetate
SMILESCCOC(=O)C(O)Sc1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-13-9(11)10(12)14-8-6-4-3-5-7-8/h3-7,10,12H,2H2,1H3
InChIKeyMZXRLYMGEGCREH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2-hydroxy-2-phenylsulfanylacetate

ethyl 2-hydroxy-2-phenylsulfanylacetate (PubChem CID 101019068) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-phenylsulfanylacetate
PubChem CID101019068
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameethyl 2-hydroxy-2-phenylsulfanylacetate
SMILESCCOC(=O)C(O)Sc1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-13-9(11)10(12)14-8-6-4-3-5-7-8/h3-7,10,12H,2H2,1H3
InChIKeyMZXRLYMGEGCREH-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
2-hydroxyacetic acid;2-hydroxy-2-phenylsulfanylacetic acid
CID 67936017
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-hydroxy-2-phenylsulfanylacetate (CID 101019068) is ethyl 2-hydroxy-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-hydroxy-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-hydroxy-2-phenylsulfanylacetate is CCOC(=O)C(O)Sc1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-2-phenylsulfanylacetate?
The InChIKey is MZXRLYMGEGCREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-13-9(11)10(12)14-8-6-4-3-5-7-8/h3-7,10,12H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-phenylsulfanylacetate?
ethyl 2-hydroxy-2-phenylsulfanylacetate has a molecular weight of 212.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-phenylsulfanylacetate is sourced from PubChem (CID 101019068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).