diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

C22H40N2O9P2S3 — CID 87637862

IUPACdiethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C12H21N2O3PS.C10H19O6PS2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8-9H,6-7H2,1-5H3;8H,5-7H2,1-4H3
InChIKeyAJKHOZQKCAFDPH-UHFFFAOYSA-N
MW634.72 g/mol
LogP5.71
Rot. Bonds16

About diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (PubChem CID 87637862) has the molecular formula C22H40N2O9P2S3 and a molecular weight of 634.72 g/mol. Its IUPAC name is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.

Molecular Properties

Compound Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
PubChem CID87637862
Molecular FormulaC22H40N2O9P2S3
Molecular Weight634.72 g/mol
Exact Mass634.14
IUPAC Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C12H21N2O3PS.C10H19O6PS2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8-9H,6-7H2,1-5H3;8H,5-7H2,1-4H3
InChIKeyAJKHOZQKCAFDPH-UHFFFAOYSA-N
XLogP5.71
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
CID 159593997
bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
CID 88752677
4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
CID 88802425
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
CID 159128366
diethoxy-(2-methoxy-6-methylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
CID 165360241
1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87146600
diethyl 2-(4-methoxy-6-methylpyrimidin-2-yl)propanedioate
CID 104573497
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87154510
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane
CID 88712999
1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
CID 58041701
2-(4-methoxy-6-methylpyrimidin-2-yl)pentanoic acid
CID 104571914
ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 88699391

Frequently Asked Questions

What is the IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (CID 87637862) is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.
What is the SMILES notation for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The canonical SMILES for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.
What is the InChIKey of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The InChIKey is AJKHOZQKCAFDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3PS.C10H19O6PS2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8-9H,6-7H2,1-5H3;8H,5-7H2,1-4H3.
What are the key properties of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate has a molecular weight of 634.72 g/mol, XLogP of 5.71, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is sourced from PubChem (CID 87637862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).