5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one

C8H12N2O6S — CID 54525458

IUPAC5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one
SMILESO=C1NC(=S)NC1(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12N2O6S/c11-2-1-16-5(4(13)3(2)12)8(15)6(14)9-7(17)10-8/h2-5,11-13,15H,1H2,(H2,9,10,14,17)/t2-,3+,4-,5-,8?/m0/s1
InChIKeyYSUSXZNMHFDNLO-YIHZRONOSA-N
MW264.26 g/mol
LogP-3.84
Rot. Bonds1

About 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one

5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one (PubChem CID 54525458) has the molecular formula C8H12N2O6S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one.

Molecular Properties

Compound Name5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one
PubChem CID54525458
Molecular FormulaC8H12N2O6S
Molecular Weight264.26 g/mol
Exact Mass264.04
IUPAC Name5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one
SMILESO=C1NC(=S)NC1(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H12N2O6S/c11-2-1-16-5(4(13)3(2)12)8(15)6(14)9-7(17)10-8/h2-5,11-13,15H,1H2,(H2,9,10,14,17)/t2-,3+,4-,5-,8?/m0/s1
InChIKeyYSUSXZNMHFDNLO-YIHZRONOSA-N
XLogP-3.84
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.26
LogP ≤ 5-3.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one?
The IUPAC name of 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one (CID 54525458) is 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one.
What is the SMILES notation for 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one?
The canonical SMILES for 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one is O=C1NC(=S)NC1(O)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one?
The InChIKey is YSUSXZNMHFDNLO-YIHZRONOSA-N. The full InChI is InChI=1S/C8H12N2O6S/c11-2-1-16-5(4(13)3(2)12)8(15)6(14)9-7(17)10-8/h2-5,11-13,15H,1H2,(H2,9,10,14,17)/t2-,3+,4-,5-,8?/m0/s1.
What are the key properties of 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one?
5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one has a molecular weight of 264.26 g/mol, XLogP of -3.84, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-sulfanylidene-5-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]imidazolidin-4-one is sourced from PubChem (CID 54525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).