[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate

C12H15O6PS — CID 57259642

IUPAC[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate
SMILESCCCC(=O)OP(O)(=S)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15O6PS/c1-2-3-12(13)18-19(14,20)17-7-9-4-5-10-11(6-9)16-8-15-10/h4-6H,2-3,7-8H2,1H3,(H,14,20)
InChIKeyXRXOIZGMENWDRA-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.49
Rot. Bonds6

About [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate

[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate (PubChem CID 57259642) has the molecular formula C12H15O6PS and a molecular weight of 318.29 g/mol. Its IUPAC name is [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate
PubChem CID57259642
Molecular FormulaC12H15O6PS
Molecular Weight318.29 g/mol
Exact Mass318.03
IUPAC Name[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate
SMILESCCCC(=O)OP(O)(=S)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15O6PS/c1-2-3-12(13)18-19(14,20)17-7-9-4-5-10-11(6-9)16-8-15-10/h4-6H,2-3,7-8H2,1H3,(H,14,20)
InChIKeyXRXOIZGMENWDRA-UHFFFAOYSA-N
XLogP2.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
10-O-(1,3-benzodioxol-5-ylmethyl) 1-O-hexyl decanedioate
CID 91715105
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886

Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate?
The IUPAC name of [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate (CID 57259642) is [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate.
What is the SMILES notation for [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate?
The canonical SMILES for [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate is CCCC(=O)OP(O)(=S)OCc1ccc2c(c1)OCO2.
What is the InChIKey of [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate?
The InChIKey is XRXOIZGMENWDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O6PS/c1-2-3-12(13)18-19(14,20)17-7-9-4-5-10-11(6-9)16-8-15-10/h4-6H,2-3,7-8H2,1H3,(H,14,20).
What are the key properties of [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate?
[1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate has a molecular weight of 318.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-ylmethoxy(hydroxy)phosphinothioyl] butanoate is sourced from PubChem (CID 57259642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).