trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

C12H27Na3O4P2S4 — CID 160846660

IUPACtrisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCCC(C)OP(=S)([S-])OC(C)CC.CCC(C)OP([O-])(=S)[S-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H19O2PS2.C4H11O2PS2.3Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;1-3-4(2)6-7(5,8)9;;;/h7-8H,5-6H2,1-4H3,(H,12,13);4H,3H2,1-2H3,(H2,5,8,9);;;/q;;3*+1/p-3
InChIKeySISNIGNRBWQTHK-UHFFFAOYSA-K
MW494.53 g/mol
LogP-4.67
Rot. Bonds9

About trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane

trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 160846660) has the molecular formula C12H27Na3O4P2S4 and a molecular weight of 494.53 g/mol. Its IUPAC name is trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Nametrisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
PubChem CID160846660
Molecular FormulaC12H27Na3O4P2S4
Molecular Weight494.53 g/mol
Exact Mass494.00
IUPAC Nametrisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCCC(C)OP(=S)([S-])OC(C)CC.CCC(C)OP([O-])(=S)[S-].[Na+].[Na+].[Na+]
InChIInChI=1S/C8H19O2PS2.C4H11O2PS2.3Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;1-3-4(2)6-7(5,8)9;;;/h7-8H,5-6H2,1-4H3,(H,12,13);4H,3H2,1-2H3,(H2,5,8,9);;;/q;;3*+1/p-3
InChIKeySISNIGNRBWQTHK-UHFFFAOYSA-K
XLogP-4.67
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 5-4.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

zinc butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 88795040
antimony(3+);tris(di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 21199895
dipotassium;butan-2-yl phosphate
CID 21353345
azanium bis(4-methylpentan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane
CID 163360675
2-[amino(hydroxy)phosphinothioyl]oxybutane
CID 146586811
zinc bis(di(propan-2-yloxy)-sulfanylidene-sulfido-lambda5-phosphane)
CID 12896172
disodium;methoxy-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 172832566
zinc 10-methylundecan-5-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 87748091
tributan-2-yl phosphate
CID 11482502
butan-2-yloxy-(4-methylpentan-2-yloxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 22833363
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
CID 129405221
CID 91437014
CID 91437014

Frequently Asked Questions

What is the IUPAC name of trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane (CID 160846660) is trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is CCC(C)OP(=S)([S-])OC(C)CC.CCC(C)OP([O-])(=S)[S-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is SISNIGNRBWQTHK-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H19O2PS2.C4H11O2PS2.3Na/c1-5-7(3)9-11(12,13)10-8(4)6-2;1-3-4(2)6-7(5,8)9;;;/h7-8H,5-6H2,1-4H3,(H,12,13);4H,3H2,1-2H3,(H2,5,8,9);;;/q;;3*+1/p-3.
What are the key properties of trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane?
trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 494.53 g/mol, XLogP of -4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;butan-2-yloxy-oxido-sulfanylidene-sulfido-λ5-phosphane;di(butan-2-yloxy)-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 160846660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).