4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate

C7H13O5PS — CID 174977844

IUPAC4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCOP(O)(O)=S
InChIInChI=1S/C7H13O5PS/c1-3-7(8)12-6(2)4-5-11-13(9,10)14/h3,6H,1,4-5H2,2H3,(H2,9,10,14)
InChIKeyQUCSEKITJPDGEC-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.72
Rot. Bonds6

About 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate

4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate (PubChem CID 174977844) has the molecular formula C7H13O5PS and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate
PubChem CID174977844
Molecular FormulaC7H13O5PS
Molecular Weight240.22 g/mol
Exact Mass240.02
IUPAC Name4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CCOP(O)(O)=S
InChIInChI=1S/C7H13O5PS/c1-3-7(8)12-6(2)4-5-11-13(9,10)14/h3,6H,1,4-5H2,2H3,(H2,9,10,14)
InChIKeyQUCSEKITJPDGEC-UHFFFAOYSA-N
XLogP0.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
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

3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
12-phosphonooxydodecan-2-yl prop-2-enoate
CID 141003754
disodium;hydride;5-phosphonooxypentan-2-yl prop-2-enoate
CID 174879383
5-methylhexan-2-yl prop-2-enoate
CID 151222941
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-prop-2-enoyloxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butyl prop-2-enoate
CID 102116747
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
[(2R)-4-trimethoxysilylbutan-2-yl] prop-2-enoate
CID 141155203
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
4-prop-2-enoyloxypentanoic acid
CID 87568780
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822

Frequently Asked Questions

What is the IUPAC name of 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate?
The IUPAC name of 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate (CID 174977844) is 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate.
What is the SMILES notation for 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate?
The canonical SMILES for 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate is C=CC(=O)OC(C)CCOP(O)(O)=S.
What is the InChIKey of 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate?
The InChIKey is QUCSEKITJPDGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5PS/c1-3-7(8)12-6(2)4-5-11-13(9,10)14/h3,6H,1,4-5H2,2H3,(H2,9,10,14).
What are the key properties of 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate?
4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate has a molecular weight of 240.22 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dihydroxyphosphinothioyloxybutan-2-yl prop-2-enoate is sourced from PubChem (CID 174977844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).