sodium octan-3-yloxymethanedithioate

C9H17NaOS2 — CID 141427428

IUPACsodium octan-3-yloxymethanedithioate
SMILESCCCCCC(CC)OC(=S)[S-].[Na+]
InChIInChI=1S/C9H18OS2.Na/c1-3-5-6-7-8(4-2)10-9(11)12;/h8H,3-7H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyGKOWTOGYKLKHOJ-UHFFFAOYSA-M
MW228.36 g/mol
LogP0.20
Rot. Bonds6

About sodium octan-3-yloxymethanedithioate

sodium octan-3-yloxymethanedithioate (PubChem CID 141427428) has the molecular formula C9H17NaOS2 and a molecular weight of 228.36 g/mol. Its IUPAC name is sodium octan-3-yloxymethanedithioate.

Molecular Properties

Compound Namesodium octan-3-yloxymethanedithioate
PubChem CID141427428
Molecular FormulaC9H17NaOS2
Molecular Weight228.36 g/mol
Exact Mass228.06
IUPAC Namesodium octan-3-yloxymethanedithioate
SMILESCCCCCC(CC)OC(=S)[S-].[Na+]
InChIInChI=1S/C9H18OS2.Na/c1-3-5-6-7-8(4-2)10-9(11)12;/h8H,3-7H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyGKOWTOGYKLKHOJ-UHFFFAOYSA-M
XLogP0.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

O-tridecan-3-yl propanethioate
CID 154089315
[(3S)-nonan-3-yl] acetate
CID 76967958
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
3-hydroperoxyoctane
CID 22268892
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
dodecan-3-yl pentadecanoate
CID 54131907

Frequently Asked Questions

What is the IUPAC name of sodium octan-3-yloxymethanedithioate?
The IUPAC name of sodium octan-3-yloxymethanedithioate (CID 141427428) is sodium octan-3-yloxymethanedithioate.
What is the SMILES notation for sodium octan-3-yloxymethanedithioate?
The canonical SMILES for sodium octan-3-yloxymethanedithioate is CCCCCC(CC)OC(=S)[S-].[Na+].
What is the InChIKey of sodium octan-3-yloxymethanedithioate?
The InChIKey is GKOWTOGYKLKHOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18OS2.Na/c1-3-5-6-7-8(4-2)10-9(11)12;/h8H,3-7H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium octan-3-yloxymethanedithioate?
sodium octan-3-yloxymethanedithioate has a molecular weight of 228.36 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octan-3-yloxymethanedithioate is sourced from PubChem (CID 141427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).