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

C5H12O7P2S2-2 — CID 58974546

IUPAC1-[methoxy(oxido)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-2
InChIKeyKBDAVAWIOCXHLN-UHFFFAOYSA-L
MW310.23 g/mol
LogP-0.09
Rot. Bonds8

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

1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol (PubChem CID 58974546) has the molecular formula C5H12O7P2S2-2 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol.

Molecular Properties

Compound Name1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol
PubChem CID58974546
Molecular FormulaC5H12O7P2S2-2
Molecular Weight310.23 g/mol
Exact Mass309.95
IUPAC Name1-[methoxy(oxido)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-2
InChIKeyKBDAVAWIOCXHLN-UHFFFAOYSA-L
XLogP-0.09
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The IUPAC name of 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol (CID 58974546) is 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol.
What is the SMILES notation for 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The canonical SMILES for 1-[methoxy(oxido)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-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
The InChIKey is KBDAVAWIOCXHLN-UHFFFAOYSA-L. 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-2.
What are the key properties of 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol?
1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol has a molecular weight of 310.23 g/mol, XLogP of -0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methoxy(oxido)phosphinothioyl]oxy-3-[methoxy(sulfido)phosphoryl]oxypropan-2-ol is sourced from PubChem (CID 58974546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).