sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

C8H18NaO2PS2 — CID 23681170

IUPACsodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCCC(C)OP(=S)([S-])OC(C)CC.[Na+]
InChIInChI=1S/C8H19O2PS2.Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1
InChIKeyFVLCBQUCLOPWGZ-UHFFFAOYSA-M
MW264.33 g/mol
LogP0.39
Rot. Bonds6

About sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 23681170) has the molecular formula C8H18NaO2PS2 and a molecular weight of 264.33 g/mol. Its IUPAC name is sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namesodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
PubChem CID23681170
Molecular FormulaC8H18NaO2PS2
Molecular Weight264.33 g/mol
Exact Mass264.04
IUPAC Namesodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCCC(C)OP(=S)([S-])OC(C)CC.[Na+]
InChIInChI=1S/C8H19O2PS2.Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1
InChIKeyFVLCBQUCLOPWGZ-UHFFFAOYSA-M
XLogP0.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.39
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

Triisopropyl phosphite
CID 8304
O,O-Bis(1-methylethyl) phosphorodithioate
CID 7876
Phosphorodithioic acid, O,O-dibutyl ester
CID 35228
Sodium diisopropyl phosphorodithioate
CID 23681152
Phosphorodithioic acid, O,O-bis(2-methylpropyl) ester, sodium salt (1:1)
CID 23688597
Thioperoxydiphosphoric acid ([(HO)2P(S)]2S2), OP,OP,OP',OP'-tetrakis(1-methylethyl) ester
CID 76420
Phosphorothioic acid, S-butyl O,O-diethyl ester
CID 209696
Phosphorothioic acid, O,O-diethyl O-(1-methylethyl) ester
CID 3048039
Disecbutyl dithiophosphate
CID 36561
Potassium diisopropylxanthate
CID 23674384
O,O'O''-Triphenylphosphorothioate
CID 575347
Thiopyrophosphoric acid, tetraisopropyl ester
CID 109104

Frequently Asked Questions

What is the IUPAC name of sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (CID 23681170) is sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is CCC(C)OP(=S)([S-])OC(C)CC.[Na+].
What is the InChIKey of sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is FVLCBQUCLOPWGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O2PS2.Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 264.33 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 23681170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).