disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol

C5H11Na2O5PS — CID 132510993

IUPACdisodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol
SMILESCC(SCCO)C(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H13O5PS.2Na/c1-4(12-3-2-6)5(7)11(8,9)10;;/h4-7H,2-3H2,1H3,(H2,8,9,10);;/q;2*+1/p-2
InChIKeyBMTXWTJKLMYKOX-UHFFFAOYSA-L
MW260.16 g/mol
LogP-7.66
Rot. Bonds5

About disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol

disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol (PubChem CID 132510993) has the molecular formula C5H11Na2O5PS and a molecular weight of 260.16 g/mol. Its IUPAC name is disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol.

Molecular Properties

Compound Namedisodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol
PubChem CID132510993
Molecular FormulaC5H11Na2O5PS
Molecular Weight260.16 g/mol
Exact Mass259.99
IUPAC Namedisodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol
SMILESCC(SCCO)C(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H13O5PS.2Na/c1-4(12-3-2-6)5(7)11(8,9)10;;/h4-7H,2-3H2,1H3,(H2,8,9,10);;/q;2*+1/p-2
InChIKeyBMTXWTJKLMYKOX-UHFFFAOYSA-L
XLogP-7.66
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 5-7.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trisodium;propan-2-ol;phosphate
CID 174993570
trisodium;6-methylheptan-1-ol;phosphate
CID 174850662
dipotassium;1-phosphonatoethanol
CID 22352114
2-[1-(2-hydroxyethylsulfanyl)-2-methylpropyl]sulfanylethanol
CID 154121869
3-(4-hydroxybutylsulfanyl)butan-2-ol
CID 107771373
tetrasodium;dioxido(oxo)phosphanium;1-phosphonatoethanol
CID 173024812
disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one
CID 141028194
trisodium;octadecan-1-ol;phosphate
CID 173304985
disodium;acetonitrile;hydrogen phosphate;propan-2-ol
CID 174970061
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
2-[(2R)-2-(2-hydroxyethylsulfanyl)propyl]sulfanylethanol
CID 40543861
2-but-3-en-2-ylsulfanylethanol
CID 62382879

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol?
The IUPAC name of disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol (CID 132510993) is disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol.
What is the SMILES notation for disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol?
The canonical SMILES for disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol is CC(SCCO)C(O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol?
The InChIKey is BMTXWTJKLMYKOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H13O5PS.2Na/c1-4(12-3-2-6)5(7)11(8,9)10;;/h4-7H,2-3H2,1H3,(H2,8,9,10);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol?
disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol has a molecular weight of 260.16 g/mol, XLogP of -7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-hydroxyethylsulfanyl)-1-phosphonatopropan-1-ol is sourced from PubChem (CID 132510993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).