2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one

C7H10O5S — CID 143298527

IUPAC2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one
SMILESO=C1CC(C(O)COS)C(O)=C1O
InChIInChI=1S/C7H10O5S/c8-4-1-3(5(9)2-12-13)6(10)7(4)11/h3,5,9-11,13H,1-2H2
InChIKeyRKYLOZDSMPXWPP-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.13
Rot. Bonds3

About 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one

2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one (PubChem CID 143298527) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one
PubChem CID143298527
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one
SMILESO=C1CC(C(O)COS)C(O)=C1O
InChIInChI=1S/C7H10O5S/c8-4-1-3(5(9)2-12-13)6(10)7(4)11/h3,5,9-11,13H,1-2H2
InChIKeyRKYLOZDSMPXWPP-UHFFFAOYSA-N
XLogP0.13
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one?
The IUPAC name of 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one (CID 143298527) is 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one?
The canonical SMILES for 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one is O=C1CC(C(O)COS)C(O)=C1O.
What is the InChIKey of 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one?
The InChIKey is RKYLOZDSMPXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c8-4-1-3(5(9)2-12-13)6(10)7(4)11/h3,5,9-11,13H,1-2H2.
What are the key properties of 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one?
2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one has a molecular weight of 206.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(1-hydroxy-2-sulfanyloxyethyl)cyclopent-2-en-1-one is sourced from PubChem (CID 143298527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).