diethyl 2-dibutoxyphosphorylsulfanylbutanedioate

C16H31O7PS — CID 56841685

IUPACdiethyl 2-dibutoxyphosphorylsulfanylbutanedioate
SMILESCCCCOP(=O)(OCCCC)SC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H31O7PS/c1-5-9-11-22-24(19,23-12-10-6-2)25-14(16(18)21-8-4)13-15(17)20-7-3/h14H,5-13H2,1-4H3
InChIKeySRNUVZJKNUGIMW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.35
Rot. Bonds15

About diethyl 2-dibutoxyphosphorylsulfanylbutanedioate

diethyl 2-dibutoxyphosphorylsulfanylbutanedioate (PubChem CID 56841685) has the molecular formula C16H31O7PS and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl 2-dibutoxyphosphorylsulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-dibutoxyphosphorylsulfanylbutanedioate
PubChem CID56841685
Molecular FormulaC16H31O7PS
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namediethyl 2-dibutoxyphosphorylsulfanylbutanedioate
SMILESCCCCOP(=O)(OCCCC)SC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H31O7PS/c1-5-9-11-22-24(19,23-12-10-6-2)25-14(16(18)21-8-4)13-15(17)20-7-3/h14H,5-13H2,1-4H3
InChIKeySRNUVZJKNUGIMW-UHFFFAOYSA-N
XLogP4.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
2-dibutoxyphosphorylsulfanylpentan-3-one
CID 14740081
ethyl 3-diethoxyphosphorylsulfanylbutanoate
CID 11335086
dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
CID 22713142
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
ethyl 3,3-dibutoxypropanoate
CID 14297450
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate;diethyl 2-[methoxy(methylsulfanyl)phosphoryl]sulfanylbutanedioate
CID 159128366
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
CID 57051398
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
ethyl 2-butoxyacetate
CID 14419651

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dibutoxyphosphorylsulfanylbutanedioate?
The IUPAC name of diethyl 2-dibutoxyphosphorylsulfanylbutanedioate (CID 56841685) is diethyl 2-dibutoxyphosphorylsulfanylbutanedioate.
What is the SMILES notation for diethyl 2-dibutoxyphosphorylsulfanylbutanedioate?
The canonical SMILES for diethyl 2-dibutoxyphosphorylsulfanylbutanedioate is CCCCOP(=O)(OCCCC)SC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-dibutoxyphosphorylsulfanylbutanedioate?
The InChIKey is SRNUVZJKNUGIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31O7PS/c1-5-9-11-22-24(19,23-12-10-6-2)25-14(16(18)21-8-4)13-15(17)20-7-3/h14H,5-13H2,1-4H3.
What are the key properties of diethyl 2-dibutoxyphosphorylsulfanylbutanedioate?
diethyl 2-dibutoxyphosphorylsulfanylbutanedioate has a molecular weight of 398.46 g/mol, XLogP of 4.35, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dibutoxyphosphorylsulfanylbutanedioate is sourced from PubChem (CID 56841685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).