2-amino-2-sulfanylacetonitrile

C2H4N2S — CID 57435249

IUPAC2-amino-2-sulfanylacetonitrile
SMILESN#CC(N)S
InChIInChI=1S/C2H4N2S/c3-1-2(4)5/h2,5H,4H2
InChIKeyMPHAUMODAMNPTD-UHFFFAOYSA-N
MW88.13 g/mol
LogP-0.28
Rot. Bonds

About 2-amino-2-sulfanylacetonitrile

2-amino-2-sulfanylacetonitrile (PubChem CID 57435249) has the molecular formula C2H4N2S and a molecular weight of 88.13 g/mol. Its IUPAC name is 2-amino-2-sulfanylacetonitrile.

Molecular Properties

Compound Name2-amino-2-sulfanylacetonitrile
PubChem CID57435249
Molecular FormulaC2H4N2S
Molecular Weight88.13 g/mol
Exact Mass88.01
IUPAC Name2-amino-2-sulfanylacetonitrile
SMILESN#CC(N)S
InChIInChI=1S/C2H4N2S/c3-1-2(4)5/h2,5H,4H2
InChIKeyMPHAUMODAMNPTD-UHFFFAOYSA-N
XLogP-0.28
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.13
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-sulfanylacetonitrile?
The IUPAC name of 2-amino-2-sulfanylacetonitrile (CID 57435249) is 2-amino-2-sulfanylacetonitrile.
What is the SMILES notation for 2-amino-2-sulfanylacetonitrile?
The canonical SMILES for 2-amino-2-sulfanylacetonitrile is N#CC(N)S.
What is the InChIKey of 2-amino-2-sulfanylacetonitrile?
The InChIKey is MPHAUMODAMNPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2S/c3-1-2(4)5/h2,5H,4H2.
What are the key properties of 2-amino-2-sulfanylacetonitrile?
2-amino-2-sulfanylacetonitrile has a molecular weight of 88.13 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-sulfanylacetonitrile is sourced from PubChem (CID 57435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).