carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol

C13H28O9S — CID 158875233

About carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol

carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol (PubChem CID 158875233) has the molecular formula C13H28O9S and a molecular weight of 360.43 g/mol. Its IUPAC name is carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol.

Molecular Properties

• Compound Name: carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol
• PubChem CID: 158875233
• Molecular Formula: C13H28O9S
• Molecular Weight: 360.43 g/mol
• Exact Mass: 360.15
• IUPAC Name: carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol
• SMILES: OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[CH3-]
• InChI: InChI=1S/C12H25O9S.CH3/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H3/q+1;-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1
• InChIKey: JCITXSXFABAAAV-RDZATYDKSA-N
• XLogP: -5.05
• TPSA: 182.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.43
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol?

The IUPAC name of carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol (CID 158875233) is carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol.

What is the SMILES notation for carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol?

The canonical SMILES for carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol is OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[CH3-].

What is the InChIKey of carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol?

The InChIKey is JCITXSXFABAAAV-RDZATYDKSA-N. The full InChI is InChI=1S/C12H25O9S.CH3/c13-1-5(15)10(19)12(21)11(20)7(17)4-22-3-6(16)9(18)8(22)2-14;/h5-21H,1-4H2;1H3/q+1;-1/t5-,6+,7+,8+,9-,10+,11+,12+,22?;/m0./s1.

What are the key properties of carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol?

carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol has a molecular weight of 360.43 g/mol, XLogP of -5.05, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2S,3R,4R,5S,6S)-7-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 158875233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).