(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile

C5H3NO2S — CID 59081856

IUPAC(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile
SMILESN#C/C(=C/S)C(=O)C=O
InChIInChI=1S/C5H3NO2S/c6-1-4(3-9)5(8)2-7/h2-3,9H/b4-3-
InChIKeyLSRHXMHFXUCCBQ-ARJAWSKDSA-N
MW141.15 g/mol
LogP0.09
Rot. Bonds2

About (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile

(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile (PubChem CID 59081856) has the molecular formula C5H3NO2S and a molecular weight of 141.15 g/mol. Its IUPAC name is (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile.

Molecular Properties

Compound Name(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile
PubChem CID59081856
Molecular FormulaC5H3NO2S
Molecular Weight141.15 g/mol
Exact Mass140.99
IUPAC Name(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile
SMILESN#C/C(=C/S)C(=O)C=O
InChIInChI=1S/C5H3NO2S/c6-1-4(3-9)5(8)2-7/h2-3,9H/b4-3-
InChIKeyLSRHXMHFXUCCBQ-ARJAWSKDSA-N
XLogP0.09
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(sulfanylmethylidene)propanedinitrile
CID 19801161
(E)-2-cyanobut-2-enamide
CID 88621085
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
2-cyano-3-hydroxyprop-2-enamide
CID 3286231
(Z)-2-cyano-3-hydroxyprop-2-enamide
CID 45050446
2-chloro-3-sulfanylprop-2-enenitrile
CID 173353373
2,3-dicyanoprop-2-enamide
CID 173308718
2-methylprop-2-enal;thiocyanic acid
CID 174678283
3-formyl-2-methylidenebut-3-enenitrile
CID 174326987
2-hydroxyimino-3-oxopropanenitrile
CID 19864919
3-oxopropanoyl cyanide
CID 57085154
2-cyanopent-2-enoic acid
CID 53421663

Frequently Asked Questions

What is the IUPAC name of (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile?
The IUPAC name of (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile (CID 59081856) is (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile.
What is the SMILES notation for (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile?
The canonical SMILES for (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile is N#C/C(=C/S)C(=O)C=O.
What is the InChIKey of (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile?
The InChIKey is LSRHXMHFXUCCBQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H3NO2S/c6-1-4(3-9)5(8)2-7/h2-3,9H/b4-3-.
What are the key properties of (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile?
(2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile has a molecular weight of 141.15 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,4-dioxo-2-(sulfanylmethylidene)butanenitrile is sourced from PubChem (CID 59081856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).