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

C7H11NO5S — CID 54680931

IUPAC3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one
SMILESO=C1OC(O)(CNCCS)C(O)=C1O
InChIInChI=1S/C7H11NO5S/c9-4-5(10)7(12,13-6(4)11)3-8-1-2-14/h8-10,12,14H,1-3H2
InChIKeyPEPLEDLWLGIJGR-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.92
Rot. Bonds4

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

3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one (PubChem CID 54680931) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one
PubChem CID54680931
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one
SMILESO=C1OC(O)(CNCCS)C(O)=C1O
InChIInChI=1S/C7H11NO5S/c9-4-5(10)7(12,13-6(4)11)3-8-1-2-14/h8-10,12,14H,1-3H2
InChIKeyPEPLEDLWLGIJGR-UHFFFAOYSA-N
XLogP-0.92
TPSA99.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.92
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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Related Compounds

3,4-Dihydroxy-5-(hydroxymethyl)-5-[(2-sulfanylethylamino)methyl]furan-2-one
CID 149205147

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The IUPAC name of 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one (CID 54680931) is 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The canonical SMILES for 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one is O=C1OC(O)(CNCCS)C(O)=C1O.
What is the InChIKey of 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one?
The InChIKey is PEPLEDLWLGIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c9-4-5(10)7(12,13-6(4)11)3-8-1-2-14/h8-10,12,14H,1-3H2.
What are the key properties of 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one?
3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one has a molecular weight of 221.23 g/mol, XLogP of -0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-5-[(2-sulfanylethylamino)methyl]furan-2-one is sourced from PubChem (CID 54680931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).