1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol

C5H13O7P2S2- — CID 72556314

IUPAC1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol
SMILESCOP(=O)([S-])OCC(O)COP(O)(=S)OC
InChIInChI=1S/C5H14O7P2S2/c1-9-13(7,15)11-3-5(6)4-12-14(8,16)10-2/h5-6H,3-4H2,1-2H3,(H,7,15)(H,8,16)/p-1
InChIKeyKBDAVAWIOCXHLN-UHFFFAOYSA-M
MW311.23 g/mol
LogP0.55
Rot. Bonds8

About 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol

1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol (PubChem CID 72556314) has the molecular formula C5H13O7P2S2- and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol
PubChem CID72556314
Molecular FormulaC5H13O7P2S2-
Molecular Weight311.23 g/mol
Exact Mass310.96
IUPAC Name1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol
SMILESCOP(=O)([S-])OCC(O)COP(O)(=S)OC
InChIInChI=1S/C5H14O7P2S2/c1-9-13(7,15)11-3-5(6)4-12-14(8,16)10-2/h5-6H,3-4H2,1-2H3,(H,7,15)(H,8,16)/p-1
InChIKeyKBDAVAWIOCXHLN-UHFFFAOYSA-M
XLogP0.55
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol
CID 58974546
hydroxy-methoxy-(3-methoxypropoxy)-sulfanylidene-λ5-phosphane
CID 58974551
hydroxy-dimethoxy-sulfanylidene-λ5-phosphane
CID 158776888
bis(3-chloro-2-hydroxypropyl) methyl phosphate
CID 167583670
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
azane;hydroxy-dimethoxy-sulfanylidene-lambda5-phosphane
CID 14041230
2-hydroxybutyl 2-methylbutyl hydrogen phosphate
CID 59770810
[(2R)-2-hydroxy-3-phosphonooxypropyl] formate
CID 25163997
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
CID 175855975
CID 175855975
bis(bis[2-(2-methoxyethoxy)ethoxy]-sulfanylidene-sulfido-λ5-phosphane);platinum(2+)
CID 11520753
2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The IUPAC name of 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol (CID 72556314) is 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol.
What is the SMILES notation for 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The canonical SMILES for 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol is COP(=O)([S-])OCC(O)COP(O)(=S)OC.
What is the InChIKey of 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The InChIKey is KBDAVAWIOCXHLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14O7P2S2/c1-9-13(7,15)11-3-5(6)4-12-14(8,16)10-2/h5-6H,3-4H2,1-2H3,(H,7,15)(H,8,16)/p-1.
What are the key properties of 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol has a molecular weight of 311.23 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(methoxy)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol is sourced from PubChem (CID 72556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).