diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

C46H78N3O22P5S8 — CID 173399958

IUPACdiethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCOP(=S)(OCC)SCSCC.COP(=O)(OC)O/C(C)=C/C(=O)N(C)C.COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H12NO4PS2.C10H14NO5PS.C10H19O6PS2.C8H16NO5P.C7H17O2PS3/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14;1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4;1-7(6-8(10)9(2)3)14-15(11,12-4)13-5;1-4-8-10(11,9-5-2)13-7-12-6-3/h3-6H,7H2,1-2H3;5-8H,3-4H2,1-2H3;8H,5-7H2,1-4H3;6H,1-5H3;4-7H2,1-3H3/b;;;7-6+;
InChIKeyOYSBTRNAYYSGHY-WWVHRRCWSA-N
MW1436.53 g/mol
LogP13.01
Rot. Bonds34

About diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate (PubChem CID 173399958) has the molecular formula C46H78N3O22P5S8 and a molecular weight of 1436.53 g/mol. Its IUPAC name is diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate.

Molecular Properties

Compound Namediethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
PubChem CID173399958
Molecular FormulaC46H78N3O22P5S8
Molecular Weight1436.53 g/mol
Exact Mass1435.15
IUPAC Namediethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCOP(=S)(OCC)SCSCC.COP(=O)(OC)O/C(C)=C/C(=O)N(C)C.COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H12NO4PS2.C10H14NO5PS.C10H19O6PS2.C8H16NO5P.C7H17O2PS3/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14;1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4;1-7(6-8(10)9(2)3)14-15(11,12-4)13-5;1-4-8-10(11,9-5-2)13-7-12-6-3/h3-6H,7H2,1-2H3;5-8H,3-4H2,1-2H3;8H,5-7H2,1-4H3;6H,1-5H3;4-7H2,1-3H3/b;;;7-6+;
InChIKeyOYSBTRNAYYSGHY-WWVHRRCWSA-N
XLogP13.01
TPSA281.26 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.53
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The IUPAC name of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate (CID 173399958) is diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate.
What is the SMILES notation for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The canonical SMILES for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1.CCOP(=S)(OCC)SCSCC.COP(=O)(OC)O/C(C)=C/C(=O)N(C)C.COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
The InChIKey is OYSBTRNAYYSGHY-WWVHRRCWSA-N. The full InChI is InChI=1S/C11H12NO4PS2.C10H14NO5PS.C10H19O6PS2.C8H16NO5P.C7H17O2PS3/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14;1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4;1-7(6-8(10)9(2)3)14-15(11,12-4)13-5;1-4-8-10(11,9-5-2)13-7-12-6-3/h3-6H,7H2,1-2H3;5-8H,3-4H2,1-2H3;8H,5-7H2,1-4H3;6H,1-5H3;4-7H2,1-3H3/b;;;7-6+;.
What are the key properties of diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?
diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate has a molecular weight of 1436.53 g/mol, XLogP of 13.01, 34 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione;[(E)-4-(dimethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is sourced from PubChem (CID 173399958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).