thiocyanatoformic acid

C2HNO2S — CID 139367397

IUPACthiocyanatoformic acid
SMILESN#CSC(=O)O
InChIInChI=1S/C2HNO2S/c3-1-6-2(4)5/h(H,4,5)
InChIKeyDCRUFAPMHZEKBW-UHFFFAOYSA-N
MW103.10 g/mol
LogP0.88
Rot. Bonds

About thiocyanatoformic acid

thiocyanatoformic acid (PubChem CID 139367397) has the molecular formula C2HNO2S and a molecular weight of 103.10 g/mol. Its IUPAC name is thiocyanatoformic acid.

Molecular Properties

Compound Namethiocyanatoformic acid
PubChem CID139367397
Molecular FormulaC2HNO2S
Molecular Weight103.10 g/mol
Exact Mass102.97
IUPAC Namethiocyanatoformic acid
SMILESN#CSC(=O)O
InChIInChI=1S/C2HNO2S/c3-1-6-2(4)5/h(H,4,5)
InChIKeyDCRUFAPMHZEKBW-UHFFFAOYSA-N
XLogP0.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.10
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-thiocyanatoethenyl thiocyanate
CID 21285649
(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid
CID 175067318
S-cyano butanethioate
CID 126542025
3-thiocyanatobuta-1,3-dien-2-yl thiocyanate
CID 10487314
carbonocyanidic acid;iron
CID 87844648
(cyanodisulfanyl) hydrogen carbonate
CID 173305786
CID 87090001
CID 87090001
dipotassium;carbonic acid;cyanic acid;hydride
CID 173343855
tripotassium;carbonocyanidic acid;hydride
CID 173291553
acetic acid;pentakis(acetonitrile)
CID 173433569
acetonitrile;acetyl bromide;benzene
CID 162000268
acetonitrile;azane;carbonic acid;methanol
CID 174612682

Frequently Asked Questions

What is the IUPAC name of thiocyanatoformic acid?
The IUPAC name of thiocyanatoformic acid (CID 139367397) is thiocyanatoformic acid.
What is the SMILES notation for thiocyanatoformic acid?
The canonical SMILES for thiocyanatoformic acid is N#CSC(=O)O.
What is the InChIKey of thiocyanatoformic acid?
The InChIKey is DCRUFAPMHZEKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HNO2S/c3-1-6-2(4)5/h(H,4,5).
What are the key properties of thiocyanatoformic acid?
thiocyanatoformic acid has a molecular weight of 103.10 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiocyanatoformic acid is sourced from PubChem (CID 139367397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).