1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate

C6H12O6P2S2 — CID 91322231

IUPAC1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(P(O)(O)=S)P(O)(O)=S
InChIInChI=1S/C6H12O6P2S2/c1-4(2)5(7)12-6(3,13(8,9)15)14(10,11)16/h1H2,2-3H3,(H2,8,9,15)(H2,10,11,16)
InChIKeyZHXDNZWIKUXWCI-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.37
Rot. Bonds4

About 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate

1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate (PubChem CID 91322231) has the molecular formula C6H12O6P2S2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate
PubChem CID91322231
Molecular FormulaC6H12O6P2S2
Molecular Weight306.24 g/mol
Exact Mass305.96
IUPAC Name1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(P(O)(O)=S)P(O)(O)=S
InChIInChI=1S/C6H12O6P2S2/c1-4(2)5(7)12-6(3,13(8,9)15)14(10,11)16/h1H2,2-3H3,(H2,8,9,15)(H2,10,11,16)
InChIKeyZHXDNZWIKUXWCI-UHFFFAOYSA-N
XLogP0.37
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
[1-(2-methylprop-2-enoyloxy)-1-oxophosphaniumylethyl]-oxophosphanium
CID 151778354
2-isothiocyanatopropan-2-yl 2-methylprop-2-enoate
CID 134537634
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
methyl-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-oxophosphanium
CID 59049083
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
2-methylpent-3-yn-2-yl 2-methylprop-2-enoate
CID 164803611
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate (CID 91322231) is 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(P(O)(O)=S)P(O)(O)=S.
What is the InChIKey of 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate?
The InChIKey is ZHXDNZWIKUXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6P2S2/c1-4(2)5(7)12-6(3,13(8,9)15)14(10,11)16/h1H2,2-3H3,(H2,8,9,15)(H2,10,11,16).
What are the key properties of 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate?
1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate has a molecular weight of 306.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91322231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).