sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane

C12H26NaO2PS2 — CID 23681148

IUPACsodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCCOP(=S)([S-])OCCCCCC.[Na+]
InChIInChI=1S/C12H27O2PS2.Na/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h3-12H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyCTWHGSZOPSVVRH-UHFFFAOYSA-M
MW320.44 g/mol
LogP1.96
Rot. Bonds12

About sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane

sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 23681148) has the molecular formula C12H26NaO2PS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namesodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane
PubChem CID23681148
Molecular FormulaC12H26NaO2PS2
Molecular Weight320.44 g/mol
Exact Mass320.10
IUPAC Namesodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane
SMILESCCCCCCOP(=S)([S-])OCCCCCC.[Na+]
InChIInChI=1S/C12H27O2PS2.Na/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h3-12H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyCTWHGSZOPSVVRH-UHFFFAOYSA-M
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Potassium O,O-dihexyl dithiophosphate
CID 23691018
O,O-Dihexyl dithiophosphate
CID 18680
phosphorodithioic acid, o,o-dibutyl ester, sodium salt
CID 23688961
O,O-Diheptyl dithiophosphoric acid
CID 4367869
sodium O,O-dipentyl dithiophosphate
CID 73759975
phosphorodithioic acid, o-(2-methylpropyl) o-pentyl ester, sodium salt
CID 172866296
Diethyl hexyl phosphite
CID 2784165
Dihexylthiophosphoric acid
CID 3822675
Sodium dihexyl phosphite
CID 23686863
Ethylhexylmonothiophosphoric acid
CID 88161920
Diethyl hexyl monothiophosphoric acid
CID 88172147
Butoxy-hexoxy-sulfanyl-sulfanylidene-lambda5-phosphane
CID 110207

Frequently Asked Questions

What is the IUPAC name of sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane (CID 23681148) is sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane is CCCCCCOP(=S)([S-])OCCCCCC.[Na+].
What is the InChIKey of sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is CTWHGSZOPSVVRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27O2PS2.Na/c1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h3-12H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane?
sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 320.44 g/mol, XLogP of 1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dihexoxy-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 23681148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).