2-(2-methylsulfanylethylamino)acetonitrile

C5H10N2S — CID 21303220

IUPAC2-(2-methylsulfanylethylamino)acetonitrile
SMILESCSCCNCC#N
InChIInChI=1S/C5H10N2S/c1-8-5-4-7-3-2-6/h7H,3-5H2,1H3
InChIKeySBWSBGULTPYDLP-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.46
Rot. Bonds4

About 2-(2-methylsulfanylethylamino)acetonitrile

2-(2-methylsulfanylethylamino)acetonitrile (PubChem CID 21303220) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanylethylamino)acetonitrile
PubChem CID21303220
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name2-(2-methylsulfanylethylamino)acetonitrile
SMILESCSCCNCC#N
InChIInChI=1S/C5H10N2S/c1-8-5-4-7-3-2-6/h7H,3-5H2,1H3
InChIKeySBWSBGULTPYDLP-UHFFFAOYSA-N
XLogP0.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylamino)acetonitrile?
The IUPAC name of 2-(2-methylsulfanylethylamino)acetonitrile (CID 21303220) is 2-(2-methylsulfanylethylamino)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfanylethylamino)acetonitrile?
The canonical SMILES for 2-(2-methylsulfanylethylamino)acetonitrile is CSCCNCC#N.
What is the InChIKey of 2-(2-methylsulfanylethylamino)acetonitrile?
The InChIKey is SBWSBGULTPYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c1-8-5-4-7-3-2-6/h7H,3-5H2,1H3.
What are the key properties of 2-(2-methylsulfanylethylamino)acetonitrile?
2-(2-methylsulfanylethylamino)acetonitrile has a molecular weight of 130.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylamino)acetonitrile is sourced from PubChem (CID 21303220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).