2-cyanosulfinylacetic acid

C3H3NO3S — CID 88827078

IUPAC2-cyanosulfinylacetic acid
SMILESN#CS(=O)CC(=O)O
InChIInChI=1S/C3H3NO3S/c4-2-8(7)1-3(5)6/h1H2,(H,5,6)
InChIKeyDCSDKZINOREJMB-UHFFFAOYSA-N
MW133.13 g/mol
LogP-0.70
Rot. Bonds2

About 2-cyanosulfinylacetic acid

2-cyanosulfinylacetic acid (PubChem CID 88827078) has the molecular formula C3H3NO3S and a molecular weight of 133.13 g/mol. Its IUPAC name is 2-cyanosulfinylacetic acid.

Molecular Properties

Compound Name2-cyanosulfinylacetic acid
PubChem CID88827078
Molecular FormulaC3H3NO3S
Molecular Weight133.13 g/mol
Exact Mass132.98
IUPAC Name2-cyanosulfinylacetic acid
SMILESN#CS(=O)CC(=O)O
InChIInChI=1S/C3H3NO3S/c4-2-8(7)1-3(5)6/h1H2,(H,5,6)
InChIKeyDCSDKZINOREJMB-UHFFFAOYSA-N
XLogP-0.70
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.13
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
CID 60981994
2-chlorosulfinylacetic acid
CID 87759618
butanedioic acid;oxalonitrile
CID 175322559
2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
2-(2-amino-2-oxoethyl)sulfinylacetic acid
CID 19373177
oxalonitrile;pentanoic acid
CID 160836976
2-aminoacetic acid;2-aminoacetonitrile
CID 174809835
2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
CID 13092891
2-(3-methylbutan-2-ylsulfinyl)acetic acid
CID 107753213
2-hydroxyacetic acid;sulfurous acid
CID 87280138
3-(cyanomethylsulfinyl)butanoic acid
CID 66115066

Frequently Asked Questions

What is the IUPAC name of 2-cyanosulfinylacetic acid?
The IUPAC name of 2-cyanosulfinylacetic acid (CID 88827078) is 2-cyanosulfinylacetic acid.
What is the SMILES notation for 2-cyanosulfinylacetic acid?
The canonical SMILES for 2-cyanosulfinylacetic acid is N#CS(=O)CC(=O)O.
What is the InChIKey of 2-cyanosulfinylacetic acid?
The InChIKey is DCSDKZINOREJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO3S/c4-2-8(7)1-3(5)6/h1H2,(H,5,6).
What are the key properties of 2-cyanosulfinylacetic acid?
2-cyanosulfinylacetic acid has a molecular weight of 133.13 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanosulfinylacetic acid is sourced from PubChem (CID 88827078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).