2-methanimidoylsulfanylacetic acid

C3H5NO2S — CID 134973785

IUPAC2-methanimidoylsulfanylacetic acid
SMILES[H]/N=C/SCC(=O)O
InChIInChI=1S/C3H5NO2S/c4-2-7-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+
InChIKeyFIOBONKYCYBBNK-DUXPYHPUSA-N
MW119.14 g/mol
LogP0.41
Rot. Bonds3

About 2-methanimidoylsulfanylacetic acid

2-methanimidoylsulfanylacetic acid (PubChem CID 134973785) has the molecular formula C3H5NO2S and a molecular weight of 119.14 g/mol. Its IUPAC name is 2-methanimidoylsulfanylacetic acid.

Molecular Properties

Compound Name2-methanimidoylsulfanylacetic acid
PubChem CID134973785
Molecular FormulaC3H5NO2S
Molecular Weight119.14 g/mol
Exact Mass119.00
IUPAC Name2-methanimidoylsulfanylacetic acid
SMILES[H]/N=C/SCC(=O)O
InChIInChI=1S/C3H5NO2S/c4-2-7-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+
InChIKeyFIOBONKYCYBBNK-DUXPYHPUSA-N
XLogP0.41
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methanethioylsulfanylacetic acid
CID 22952985
3-methylbut-2-enyl methanimidothioate
CID 155383674
CID 170844762
CID 170844762
2-iodosulfanylacetic acid
CID 122666732
2-(carboxymethyldisulfanyl)acetic acid;molecular iodine
CID 91297396
2-[3-(carboxymethylsulfanyl)-2-hydroxypropyl]sulfanylacetic acid
CID 71360068
2-iminoacetic acid;hydrobromide
CID 175483406
2-iminoacetic acid;methane
CID 174572824
methanimidoyl methanimidothioate;propane
CID 142059269
2-[2-[2-[(2-methanimidoylbenzoyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 139516888
bis(butanedioic acid);iminosilane
CID 174936954
12-iminododecanoic acid
CID 142632270

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoylsulfanylacetic acid?
The IUPAC name of 2-methanimidoylsulfanylacetic acid (CID 134973785) is 2-methanimidoylsulfanylacetic acid.
What is the SMILES notation for 2-methanimidoylsulfanylacetic acid?
The canonical SMILES for 2-methanimidoylsulfanylacetic acid is [H]/N=C/SCC(=O)O.
What is the InChIKey of 2-methanimidoylsulfanylacetic acid?
The InChIKey is FIOBONKYCYBBNK-DUXPYHPUSA-N. The full InChI is InChI=1S/C3H5NO2S/c4-2-7-1-3(5)6/h2,4H,1H2,(H,5,6)/b4-2+.
What are the key properties of 2-methanimidoylsulfanylacetic acid?
2-methanimidoylsulfanylacetic acid has a molecular weight of 119.14 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylsulfanylacetic acid is sourced from PubChem (CID 134973785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).