[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid

C8H11NO6P2S — CID 22955637

IUPAC[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
SMILESCC(=S)Nc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1
InChIInChI=1S/C8H11NO6P2S/c1-5(18)9-6-2-3-7(16(10,11)12)8(4-6)17(13,14)15/h2-4H,1H3,(H,9,18)(H2,10,11,12)(H2,13,14,15)
InChIKeyARYBNBVDEHHCNY-UHFFFAOYSA-N
MW311.19 g/mol
LogP0.05
Rot. Bonds3

About [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid

[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid (PubChem CID 22955637) has the molecular formula C8H11NO6P2S and a molecular weight of 311.19 g/mol. Its IUPAC name is [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid.

Molecular Properties

Compound Name[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
PubChem CID22955637
Molecular FormulaC8H11NO6P2S
Molecular Weight311.19 g/mol
Exact Mass310.98
IUPAC Name[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
SMILESCC(=S)Nc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1
InChIInChI=1S/C8H11NO6P2S/c1-5(18)9-6-2-3-7(16(10,11)12)8(4-6)17(13,14)15/h2-4H,1H3,(H,9,18)(H2,10,11,12)(H2,13,14,15)
InChIKeyARYBNBVDEHHCNY-UHFFFAOYSA-N
XLogP0.05
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid?
The IUPAC name of [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid (CID 22955637) is [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid.
What is the SMILES notation for [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid?
The canonical SMILES for [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid is CC(=S)Nc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1.
What is the InChIKey of [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid?
The InChIKey is ARYBNBVDEHHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6P2S/c1-5(18)9-6-2-3-7(16(10,11)12)8(4-6)17(13,14)15/h2-4H,1H3,(H,9,18)(H2,10,11,12)(H2,13,14,15).
What are the key properties of [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid?
[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid has a molecular weight of 311.19 g/mol, XLogP of 0.05, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid is sourced from PubChem (CID 22955637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).