2-(methanethioylamino)-2-phosphonoacetic acid

C3H6NO5PS — CID 88804187

IUPAC2-(methanethioylamino)-2-phosphonoacetic acid
SMILESO=C(O)C(NC=S)P(=O)(O)O
InChIInChI=1S/C3H6NO5PS/c5-3(6)2(4-1-11)10(7,8)9/h1-2H,(H,4,11)(H,5,6)(H2,7,8,9)
InChIKeyICPKGWVGQBZACS-UHFFFAOYSA-N
MW199.12 g/mol
LogP-0.88
Rot. Bonds4

About 2-(methanethioylamino)-2-phosphonoacetic acid

2-(methanethioylamino)-2-phosphonoacetic acid (PubChem CID 88804187) has the molecular formula C3H6NO5PS and a molecular weight of 199.12 g/mol. Its IUPAC name is 2-(methanethioylamino)-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-(methanethioylamino)-2-phosphonoacetic acid
PubChem CID88804187
Molecular FormulaC3H6NO5PS
Molecular Weight199.12 g/mol
Exact Mass198.97
IUPAC Name2-(methanethioylamino)-2-phosphonoacetic acid
SMILESO=C(O)C(NC=S)P(=O)(O)O
InChIInChI=1S/C3H6NO5PS/c5-3(6)2(4-1-11)10(7,8)9/h1-2H,(H,4,11)(H,5,6)(H2,7,8,9)
InChIKeyICPKGWVGQBZACS-UHFFFAOYSA-N
XLogP-0.88
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
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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Related Compounds

2-(methylamino)-2-phosphonoacetic acid
CID 89177794
2-dibutoxyphosphoryl-2-(methanethioylamino)acetic acid
CID 88836643
methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
CID 88836644
2-amino-2-phosphonoacetic acid
CID 14104870
2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-5-ylamino)-2-phosphonoacetic acid
CID 154526708
(2S)-2-(1-phosphonoprop-2-enylamino)propanoic acid
CID 87479265
oxaldehydic acid;phosphoric acid
CID 161389522
bis(carbamoylamino)methylphosphonic acid
CID 88731403
dipotassium;2,3-dihydroxybutanedioic acid;hydrogen phosphate
CID 158028853
2-methanethioyl-3-sulfanylidenepropanoic acid
CID 19101453
aminomethylphosphonic acid;oxaldehydic acid
CID 19801371
2-[bis(1-phosphonoprop-2-enyl)amino]propanoic acid
CID 87495989

Frequently Asked Questions

What is the IUPAC name of 2-(methanethioylamino)-2-phosphonoacetic acid?
The IUPAC name of 2-(methanethioylamino)-2-phosphonoacetic acid (CID 88804187) is 2-(methanethioylamino)-2-phosphonoacetic acid.
What is the SMILES notation for 2-(methanethioylamino)-2-phosphonoacetic acid?
The canonical SMILES for 2-(methanethioylamino)-2-phosphonoacetic acid is O=C(O)C(NC=S)P(=O)(O)O.
What is the InChIKey of 2-(methanethioylamino)-2-phosphonoacetic acid?
The InChIKey is ICPKGWVGQBZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO5PS/c5-3(6)2(4-1-11)10(7,8)9/h1-2H,(H,4,11)(H,5,6)(H2,7,8,9).
What are the key properties of 2-(methanethioylamino)-2-phosphonoacetic acid?
2-(methanethioylamino)-2-phosphonoacetic acid has a molecular weight of 199.12 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanethioylamino)-2-phosphonoacetic acid is sourced from PubChem (CID 88804187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).