(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol

C12H22O9S2 — CID 163757656

About (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol

(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol (PubChem CID 163757656) has the molecular formula C12H22O9S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163757656
• Molecular Formula: C12H22O9S2
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.07
• IUPAC Name: (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
• SMILES: OC1C(O)[C@H](O)C(CS)O[C@H]1O[C@@H]1OC(CS)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C12H22O9S2/c13-5-3(1-22)19-11(9(17)7(5)15)21-12-10(18)8(16)6(14)4(2-23)20-12/h3-18,22-23H,1-2H2/t3?,4?,5-,6-,7?,8?,9?,10?,11+,12+/m1/s1
• InChIKey: LVLYFBOCRJBHIZ-MIZFXOTFSA-N
• XLogP: -3.52
• TPSA: 149.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol (CID 163757656) is (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol is OC1C(O)[C@H](O)C(CS)O[C@H]1O[C@@H]1OC(CS)[C@@H](O)C(O)C1O.

What is the InChIKey of (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?

The InChIKey is LVLYFBOCRJBHIZ-MIZFXOTFSA-N. The full InChI is InChI=1S/C12H22O9S2/c13-5-3(1-22)19-11(9(17)7(5)15)21-12-10(18)8(16)6(14)4(2-23)20-12/h3-18,22-23H,1-2H2/t3?,4?,5-,6-,7?,8?,9?,10?,11+,12+/m1/s1.

What are the key properties of (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol?

(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 374.43 g/mol, XLogP of -3.52, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163757656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).