2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile

C9H13NOS2 — CID 53260993

IUPAC2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile
SMILESCCSC(SCC)=C(C#N)C(C)=O
InChIInChI=1S/C9H13NOS2/c1-4-12-9(13-5-2)8(6-10)7(3)11/h4-5H2,1-3H3
InChIKeyRLMXJXHDKDTGBX-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.82
Rot. Bonds5

About 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile

2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile (PubChem CID 53260993) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile
PubChem CID53260993
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile
SMILESCCSC(SCC)=C(C#N)C(C)=O
InChIInChI=1S/C9H13NOS2/c1-4-12-9(13-5-2)8(6-10)7(3)11/h4-5H2,1-3H3
InChIKeyRLMXJXHDKDTGBX-UHFFFAOYSA-N
XLogP2.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
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 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile (CID 53260993) is 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile is CCSC(SCC)=C(C#N)C(C)=O.
What is the InChIKey of 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile?
The InChIKey is RLMXJXHDKDTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-4-12-9(13-5-2)8(6-10)7(3)11/h4-5H2,1-3H3.
What are the key properties of 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile?
2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile has a molecular weight of 215.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(ethylsulfanyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 53260993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).