dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate

C12H23O6PS2 — CID 22713142

IUPACdibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
SMILESCCCCOC(=O)CC(SP(O)(O)=S)C(=O)OCCCC
InChIInChI=1S/C12H23O6PS2/c1-3-5-7-17-11(13)9-10(21-19(15,16)20)12(14)18-8-6-4-2/h10H,3-9H2,1-2H3,(H2,15,16,20)
InChIKeyWJVOTNCKVACFIA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.37
Rot. Bonds11

About dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate

dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate (PubChem CID 22713142) has the molecular formula C12H23O6PS2 and a molecular weight of 358.42 g/mol. Its IUPAC name is dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
PubChem CID22713142
Molecular FormulaC12H23O6PS2
Molecular Weight358.42 g/mol
Exact Mass358.07
IUPAC Namedibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate
SMILESCCCCOC(=O)CC(SP(O)(O)=S)C(=O)OCCCC
InChIInChI=1S/C12H23O6PS2/c1-3-5-7-17-11(13)9-10(21-19(15,16)20)12(14)18-8-6-4-2/h10H,3-9H2,1-2H3,(H2,15,16,20)
InChIKeyWJVOTNCKVACFIA-UHFFFAOYSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate?
The IUPAC name of dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate (CID 22713142) is dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate.
What is the SMILES notation for dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate?
The canonical SMILES for dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate is CCCCOC(=O)CC(SP(O)(O)=S)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate?
The InChIKey is WJVOTNCKVACFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O6PS2/c1-3-5-7-17-11(13)9-10(21-19(15,16)20)12(14)18-8-6-4-2/h10H,3-9H2,1-2H3,(H2,15,16,20).
What are the key properties of dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate?
dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate has a molecular weight of 358.42 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-dihydroxyphosphinothioylsulfanylbutanedioate is sourced from PubChem (CID 22713142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).