dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate

C5H12O6P2S — CID 45259042

IUPACdihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OP(O)(O)=S
InChIInChI=1S/C5H12O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h1,3-4H2,2H3,(H,6,7)(H2,8,9,14)
InChIKeyGMXFBUKDQSGYOO-UHFFFAOYSA-N
MW262.16 g/mol
LogP1.30
Rot. Bonds6

About dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate

dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate (PubChem CID 45259042) has the molecular formula C5H12O6P2S and a molecular weight of 262.16 g/mol. Its IUPAC name is dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate.

Molecular Properties

Compound Namedihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate
PubChem CID45259042
Molecular FormulaC5H12O6P2S
Molecular Weight262.16 g/mol
Exact Mass261.98
IUPAC Namedihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate
SMILESC=C(C)CCOP(=O)(O)OP(O)(O)=S
InChIInChI=1S/C5H12O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h1,3-4H2,2H3,(H,6,7)(H2,8,9,14)
InChIKeyGMXFBUKDQSGYOO-UHFFFAOYSA-N
XLogP1.30
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate?
The IUPAC name of dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate (CID 45259042) is dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate.
What is the SMILES notation for dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate?
The canonical SMILES for dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate is C=C(C)CCOP(=O)(O)OP(O)(O)=S.
What is the InChIKey of dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate?
The InChIKey is GMXFBUKDQSGYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h1,3-4H2,2H3,(H,6,7)(H2,8,9,14).
What are the key properties of dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate?
dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate has a molecular weight of 262.16 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphinothioyl 3-methylbut-3-enyl hydrogen phosphate is sourced from PubChem (CID 45259042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).