sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane

C6H14NaO2PS2 — CID 23668755

IUPACsodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCOP(=S)([S-])OC(C)CC.[Na+]
InChIInChI=1S/C6H15O2PS2.Na/c1-4-6(3)8-9(10,11)7-5-2;/h6H,4-5H2,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyFYJJJQWHLRYNCV-UHFFFAOYSA-M
MW236.27 g/mol
LogP-0.39
Rot. Bonds5

About sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane

sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 23668755) has the molecular formula C6H14NaO2PS2 and a molecular weight of 236.27 g/mol. Its IUPAC name is sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namesodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane
PubChem CID23668755
Molecular FormulaC6H14NaO2PS2
Molecular Weight236.27 g/mol
Exact Mass236.01
IUPAC Namesodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCOP(=S)([S-])OC(C)CC.[Na+]
InChIInChI=1S/C6H15O2PS2.Na/c1-4-6(3)8-9(10,11)7-5-2;/h6H,4-5H2,1-3H3,(H,10,11);/q;+1/p-1
InChIKeyFYJJJQWHLRYNCV-UHFFFAOYSA-M
XLogP-0.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Dipropyl dithiophosphate
CID 16737
O,O-Bis(1-methylethyl) phosphorodithioate
CID 7876
Sodium diethyl phosphorodithioate
CID 11321726
Sodium diisopropyl phosphorodithioate
CID 23681152
Sodium di-sec-butyl phosphorodithioate
CID 23681170
O,O-Bis(1-methylethyl) phosphorochloridothioate
CID 75652
Phosphorochloridothioic acid, O-ethyl O-(1-methylethyl) ester
CID 170990
O,O-Bis(1-methylethyl) phosphorothioate
CID 145750
Phosphorothioic acid, O,O-diethyl O-(1-methylethyl) ester
CID 3048039
Disecbutyl dithiophosphate
CID 36561
Potassium diisopropylxanthate
CID 23674384
Phosphorothioic acid, S-butyl O,O-dimethyl ester
CID 168622

Frequently Asked Questions

What is the IUPAC name of sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane (CID 23668755) is sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane is CCOP(=S)([S-])OC(C)CC.[Na+].
What is the InChIKey of sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is FYJJJQWHLRYNCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15O2PS2.Na/c1-4-6(3)8-9(10,11)7-5-2;/h6H,4-5H2,1-3H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane?
sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 236.27 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butan-2-yloxy-ethoxy-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 23668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).