3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one

C8H13NO5S — CID 149205147

IUPAC3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one
SMILESO=C1OC(CO)(CNCCS)C(O)=C1O
InChIInChI=1S/C8H13NO5S/c10-4-8(3-9-1-2-15)6(12)5(11)7(13)14-8/h9-12,15H,1-4H2
InChIKeyXFLMXUYYWSEGPO-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.88
Rot. Bonds5

About 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one

3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one (PubChem CID 149205147) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one
PubChem CID149205147
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one
SMILESO=C1OC(CO)(CNCCS)C(O)=C1O
InChIInChI=1S/C8H13NO5S/c10-4-8(3-9-1-2-15)6(12)5(11)7(13)14-8/h9-12,15H,1-4H2
InChIKeyXFLMXUYYWSEGPO-UHFFFAOYSA-N
XLogP-0.88
TPSA99.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one (CID 149205147) is 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The canonical SMILES for 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one is O=C1OC(CO)(CNCCS)C(O)=C1O.
What is the InChIKey of 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The InChIKey is XFLMXUYYWSEGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c10-4-8(3-9-1-2-15)6(12)5(11)7(13)14-8/h9-12,15H,1-4H2.
What are the key properties of 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one?
3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one has a molecular weight of 235.26 g/mol, XLogP of -0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one is sourced from PubChem (CID 149205147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).