ethyl 2-ethylsulfanyl-2-hydroxyacetate

C6H12O3S — CID 174269935

IUPACethyl 2-ethylsulfanyl-2-hydroxyacetate
SMILESCCOC(=O)C(O)SCC
InChIInChI=1S/C6H12O3S/c1-3-9-5(7)6(8)10-4-2/h6,8H,3-4H2,1-2H3
InChIKeyVUGAWFKOJHSRMA-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.62
Rot. Bonds4

About ethyl 2-ethylsulfanyl-2-hydroxyacetate

ethyl 2-ethylsulfanyl-2-hydroxyacetate (PubChem CID 174269935) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-2-hydroxyacetate
PubChem CID174269935
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameethyl 2-ethylsulfanyl-2-hydroxyacetate
SMILESCCOC(=O)C(O)SCC
InChIInChI=1S/C6H12O3S/c1-3-9-5(7)6(8)10-4-2/h6,8H,3-4H2,1-2H3
InChIKeyVUGAWFKOJHSRMA-UHFFFAOYSA-N
XLogP0.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.62
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

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CID 10511894
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
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ethyl 2-bromo-2-hydroxyacetate
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CID 139622070
ethyl acetate;(hexane)
CID 173056685
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethyl 3-ethoxy-2-[ethoxy(hydroxy)methyl]-3-hydroxypropanoate
CID 118281719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-2-hydroxyacetate?
The IUPAC name of ethyl 2-ethylsulfanyl-2-hydroxyacetate (CID 174269935) is ethyl 2-ethylsulfanyl-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-2-hydroxyacetate?
The canonical SMILES for ethyl 2-ethylsulfanyl-2-hydroxyacetate is CCOC(=O)C(O)SCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-2-hydroxyacetate?
The InChIKey is VUGAWFKOJHSRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-9-5(7)6(8)10-4-2/h6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-2-hydroxyacetate?
ethyl 2-ethylsulfanyl-2-hydroxyacetate has a molecular weight of 164.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-2-hydroxyacetate is sourced from PubChem (CID 174269935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).