[methylsulfanyl(phosphono)methyl]phosphonic acid

C2H8O6P2S — CID 13305330

IUPAC[methylsulfanyl(phosphono)methyl]phosphonic acid
SMILESCSC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C2H8O6P2S/c1-11-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)
InChIKeyJVBFIINIKSHAEH-UHFFFAOYSA-N
MW222.09 g/mol
LogP-0.01
Rot. Bonds3

About [methylsulfanyl(phosphono)methyl]phosphonic acid

[methylsulfanyl(phosphono)methyl]phosphonic acid (PubChem CID 13305330) has the molecular formula C2H8O6P2S and a molecular weight of 222.09 g/mol. Its IUPAC name is [methylsulfanyl(phosphono)methyl]phosphonic acid.

Molecular Properties

Compound Name[methylsulfanyl(phosphono)methyl]phosphonic acid
PubChem CID13305330
Molecular FormulaC2H8O6P2S
Molecular Weight222.09 g/mol
Exact Mass221.95
IUPAC Name[methylsulfanyl(phosphono)methyl]phosphonic acid
SMILESCSC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C2H8O6P2S/c1-11-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)
InChIKeyJVBFIINIKSHAEH-UHFFFAOYSA-N
XLogP-0.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methylsulfanyl(phosphono)methyl]phosphonic acid?
The IUPAC name of [methylsulfanyl(phosphono)methyl]phosphonic acid (CID 13305330) is [methylsulfanyl(phosphono)methyl]phosphonic acid.
What is the SMILES notation for [methylsulfanyl(phosphono)methyl]phosphonic acid?
The canonical SMILES for [methylsulfanyl(phosphono)methyl]phosphonic acid is CSC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [methylsulfanyl(phosphono)methyl]phosphonic acid?
The InChIKey is JVBFIINIKSHAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8O6P2S/c1-11-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8).
What are the key properties of [methylsulfanyl(phosphono)methyl]phosphonic acid?
[methylsulfanyl(phosphono)methyl]phosphonic acid has a molecular weight of 222.09 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methylsulfanyl(phosphono)methyl]phosphonic acid is sourced from PubChem (CID 13305330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).