Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

C₁₅H₃₀NNaO₅S₂ — CID 102527026

About Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate

Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (PubChem CID 102527026) has the molecular formula C₁₅H₃₀NNaO₅S₂ and a molecular weight of 391.53 g/mol. Its IUPAC name is sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.

Molecular Properties

• Compound Name: Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
• PubChem CID: 102527026
• Molecular Formula: C₁₅H₃₀NNaO₅S₂
• Molecular Weight: 391.53 g/mol
• Exact Mass: 391.15
• IUPAC Name: sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
• SMILES: CCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+]
• InChI: InChI=1S/C15H31NO5S2.Na/c1-2-3-4-5-6-7-8-16(15(22)23)9-11(18)13(20)14(21)12(19)10-17;/h11-14,17-21H,2-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1
• InChIKey: QRFCJKQPGCSHBR-PKJCYYJESA-M
• XLogP: -3.08
• TPSA: 104.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.53
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?

The IUPAC name of Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate (CID 102527026) is sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate.

What is the SMILES notation for Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?

The canonical SMILES for Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is CCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=S)[S-].[Na+].

What is the InChIKey of Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?

The InChIKey is QRFCJKQPGCSHBR-PKJCYYJESA-M. The full InChI is InChI=1S/C15H31NO5S2.Na/c1-2-3-4-5-6-7-8-16(15(22)23)9-11(18)13(20)14(21)12(19)10-17;/h11-14,17-21H,2-10H2,1H3,(H,22,23);/q;+1/p-1/t11-,12+,13+,14+;/m0./s1.

What are the key properties of Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate?

Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate has a molecular weight of 391.53 g/mol, XLogP of -3.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate is sourced from PubChem (CID 102527026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102527026 — identifiers, structure, computed properties (public domain)

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