ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate

C7H12O5S — CID 143771496

IUPACethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate
SMILESCCOC(=O)C(S)C(O)(O)C(C)=O
InChIInChI=1S/C7H12O5S/c1-3-12-6(9)5(13)7(10,11)4(2)8/h5,10-11,13H,3H2,1-2H3
InChIKeyKYKRWFQSEAWBGP-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.88
Rot. Bonds4

About ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate

ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate (PubChem CID 143771496) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate
PubChem CID143771496
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Nameethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate
SMILESCCOC(=O)C(S)C(O)(O)C(C)=O
InChIInChI=1S/C7H12O5S/c1-3-12-6(9)5(13)7(10,11)4(2)8/h5,10-11,13H,3H2,1-2H3
InChIKeyKYKRWFQSEAWBGP-UHFFFAOYSA-N
XLogP-0.88
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate?
The IUPAC name of ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate (CID 143771496) is ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate.
What is the SMILES notation for ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate?
The canonical SMILES for ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate is CCOC(=O)C(S)C(O)(O)C(C)=O.
What is the InChIKey of ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate?
The InChIKey is KYKRWFQSEAWBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3-12-6(9)5(13)7(10,11)4(2)8/h5,10-11,13H,3H2,1-2H3.
What are the key properties of ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate?
ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate has a molecular weight of 208.23 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate is sourced from PubChem (CID 143771496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).