(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile

C6H8N2OS — CID 2777066

IUPAC(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
SMILESCS/C(N)=C(\C#N)C(C)=O
InChIInChI=1S/C6H8N2OS/c1-4(9)5(3-7)6(8)10-2/h8H2,1-2H3/b6-5+
InChIKeySQFSYOPZMBCRNE-AATRIKPKSA-N
MW156.21 g/mol
LogP0.63
Rot. Bonds2

About (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile

(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile (PubChem CID 2777066) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
PubChem CID2777066
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
SMILESCS/C(N)=C(\C#N)C(C)=O
InChIInChI=1S/C6H8N2OS/c1-4(9)5(3-7)6(8)10-2/h8H2,1-2H3/b6-5+
InChIKeySQFSYOPZMBCRNE-AATRIKPKSA-N
XLogP0.63
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile (CID 2777066) is (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile is CS/C(N)=C(\C#N)C(C)=O.
What is the InChIKey of (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile?
The InChIKey is SQFSYOPZMBCRNE-AATRIKPKSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(9)5(3-7)6(8)10-2/h8H2,1-2H3/b6-5+.
What are the key properties of (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile?
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile has a molecular weight of 156.21 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 2777066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).