(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid

C4H12O6P2S — CID 14064014

IUPAC(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid
SMILESCCSCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O6P2S/c1-2-13-3-4(11(5,6)7)12(8,9)10/h4H,2-3H2,1H3,(H2,5,6,7)(H2,8,9,10)
InChIKeyMGLNOCWTGSDLAE-UHFFFAOYSA-N
MW250.15 g/mol
LogP0.42
Rot. Bonds5

About (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid

(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid (PubChem CID 14064014) has the molecular formula C4H12O6P2S and a molecular weight of 250.15 g/mol. Its IUPAC name is (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid.

Molecular Properties

Compound Name(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid
PubChem CID14064014
Molecular FormulaC4H12O6P2S
Molecular Weight250.15 g/mol
Exact Mass249.98
IUPAC Name(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid
SMILESCCSCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O6P2S/c1-2-13-3-4(11(5,6)7)12(8,9)10/h4H,2-3H2,1H3,(H2,5,6,7)(H2,8,9,10)
InChIKeyMGLNOCWTGSDLAE-UHFFFAOYSA-N
XLogP0.42
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 46931399
2-octadecylsulfanylethylphosphonic acid
CID 71424321
[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
CID 75242264
1-phosphonododecylphosphonic acid
CID 6454178
2-(dimethylamino)-3-ethylsulfanylpropan-1-ol
CID 130146681
1-phosphonoicosylphosphonic acid
CID 139609780
ethylphosphonic acid;zirconium
CID 161117919
ethylphosphonic acid;phosphoric acid
CID 87124135

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid?
The IUPAC name of (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid (CID 14064014) is (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid.
What is the SMILES notation for (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid?
The canonical SMILES for (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid is CCSCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid?
The InChIKey is MGLNOCWTGSDLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O6P2S/c1-2-13-3-4(11(5,6)7)12(8,9)10/h4H,2-3H2,1H3,(H2,5,6,7)(H2,8,9,10).
What are the key properties of (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid?
(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid has a molecular weight of 250.15 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 14064014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).