[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid

C5H10N2O6P2S — CID 25140170

IUPAC[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2S/c8-14(9,10)4(15(11,12)13)3-16-5-6-1-2-7-5/h1-2,4H,3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyKVMQBCIVXMEYRO-UHFFFAOYSA-N
MW288.16 g/mol
LogP0.18
Rot. Bonds5

About [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid

[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid (PubChem CID 25140170) has the molecular formula C5H10N2O6P2S and a molecular weight of 288.16 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid
PubChem CID25140170
Molecular FormulaC5H10N2O6P2S
Molecular Weight288.16 g/mol
Exact Mass287.97
IUPAC Name[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O
InChIInChI=1S/C5H10N2O6P2S/c8-14(9,10)4(15(11,12)13)3-16-5-6-1-2-7-5/h1-2,4H,3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyKVMQBCIVXMEYRO-UHFFFAOYSA-N
XLogP0.18
TPSA143.74 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid (CID 25140170) is [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(CSc1ncc[nH]1)P(=O)(O)O.
What is the InChIKey of [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is KVMQBCIVXMEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6P2S/c8-14(9,10)4(15(11,12)13)3-16-5-6-1-2-7-5/h1-2,4H,3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid?
[2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 288.16 g/mol, XLogP of 0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 25140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).