2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

C17H21NO6S — CID 175607583

About 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 175607583) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 175607583
• Molecular Formula: C17H21NO6S
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.11
• IUPAC Name: 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: NCCS.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
• InChI: InChI=1S/C15H14O6.C2H7NS/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;3-1-2-4/h1-5,13,15-20H,6H2;4H,1-3H2/t13-,15-;/m1./s1
• InChIKey: YJRUMKYYYQLTND-SWYZXDRTSA-N
• XLogP: 1.42
• TPSA: 136.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 175607583) is 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is NCCS.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.

What is the InChIKey of 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is YJRUMKYYYQLTND-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H14O6.C2H7NS/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;3-1-2-4/h1-5,13,15-20H,6H2;4H,1-3H2/t13-,15-;/m1./s1.

What are the key properties of 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol?

2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 367.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 175607583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).