3-dibutoxyphosphinothioylsulfanylpropanoic acid

C11H23O4PS2 — CID 12736290

IUPAC3-dibutoxyphosphinothioylsulfanylpropanoic acid
SMILESCCCCOP(=S)(OCCCC)SCCC(=O)O
InChIInChI=1S/C11H23O4PS2/c1-3-5-8-14-16(17,15-9-6-4-2)18-10-7-11(12)13/h3-10H2,1-2H3,(H,12,13)
InChIKeyPXMVIUMQQJUBJN-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.05
Rot. Bonds12

About 3-dibutoxyphosphinothioylsulfanylpropanoic acid

3-dibutoxyphosphinothioylsulfanylpropanoic acid (PubChem CID 12736290) has the molecular formula C11H23O4PS2 and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-dibutoxyphosphinothioylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-dibutoxyphosphinothioylsulfanylpropanoic acid
PubChem CID12736290
Molecular FormulaC11H23O4PS2
Molecular Weight314.41 g/mol
Exact Mass314.08
IUPAC Name3-dibutoxyphosphinothioylsulfanylpropanoic acid
SMILESCCCCOP(=S)(OCCCC)SCCC(=O)O
InChIInChI=1S/C11H23O4PS2/c1-3-5-8-14-16(17,15-9-6-4-2)18-10-7-11(12)13/h3-10H2,1-2H3,(H,12,13)
InChIKeyPXMVIUMQQJUBJN-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851141
dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 165364450
3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658889
CID 141192629
CID 141192629
pentanoic acid;stannane
CID 173249748
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
1-[butylsulfanyl(methyl)phosphoryl]oxybutane
CID 3084236
octadecanoic acid;trioctyl phosphate
CID 87588558
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
5-(butyldisulfanyl)pentanoic acid
CID 10331157

Frequently Asked Questions

What is the IUPAC name of 3-dibutoxyphosphinothioylsulfanylpropanoic acid?
The IUPAC name of 3-dibutoxyphosphinothioylsulfanylpropanoic acid (CID 12736290) is 3-dibutoxyphosphinothioylsulfanylpropanoic acid.
What is the SMILES notation for 3-dibutoxyphosphinothioylsulfanylpropanoic acid?
The canonical SMILES for 3-dibutoxyphosphinothioylsulfanylpropanoic acid is CCCCOP(=S)(OCCCC)SCCC(=O)O.
What is the InChIKey of 3-dibutoxyphosphinothioylsulfanylpropanoic acid?
The InChIKey is PXMVIUMQQJUBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4PS2/c1-3-5-8-14-16(17,15-9-6-4-2)18-10-7-11(12)13/h3-10H2,1-2H3,(H,12,13).
What are the key properties of 3-dibutoxyphosphinothioylsulfanylpropanoic acid?
3-dibutoxyphosphinothioylsulfanylpropanoic acid has a molecular weight of 314.41 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibutoxyphosphinothioylsulfanylpropanoic acid is sourced from PubChem (CID 12736290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).