diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate

C20H38O12P2S4 — CID 159128366

IUPACdiethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC.CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
InChIInChI=1S/2C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h2*8H,5-7H2,1-4H3
InChIKeyKGOIOAADRIHSRE-UHFFFAOYSA-N
MW660.73 g/mol
LogP4.84
Rot. Bonds18

About diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate

diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate (PubChem CID 159128366) has the molecular formula C20H38O12P2S4 and a molecular weight of 660.73 g/mol. Its IUPAC name is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
PubChem CID159128366
Molecular FormulaC20H38O12P2S4
Molecular Weight660.73 g/mol
Exact Mass660.07
IUPAC Namediethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC.CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
InChIInChI=1S/2C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h2*8H,5-7H2,1-4H3
InChIKeyKGOIOAADRIHSRE-UHFFFAOYSA-N
XLogP4.84
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87146600
1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
CID 58041701
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87637862
diethyl 2-dibutoxyphosphorylsulfanylbutanedioate
CID 56841685
(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
CID 4712989
diethyl (2S)-2-chlorobutanedioate
CID 45116938
methyl 3-dimethoxyphosphinothioylsulfanylbutanoate
CID 123905574
dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
CID 22713142
CID 119097783
CID 119097783
diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
CID 70693283
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate?
The IUPAC name of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate (CID 159128366) is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate.
What is the SMILES notation for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate?
The canonical SMILES for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate is CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC.CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate?
The InChIKey is KGOIOAADRIHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4;1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h2*8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate?
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate has a molecular weight of 660.73 g/mol, XLogP of 4.84, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate is sourced from PubChem (CID 159128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).