2-methylprop-2-enal;thiocyanic acid

C5H7NOS — CID 174678283

IUPAC2-methylprop-2-enal;thiocyanic acid
SMILESC=C(C)C=O.N#CS
InChIInChI=1S/C4H6O.CHNS/c1-4(2)3-5;2-1-3/h3H,1H2,2H3;3H
InChIKeyAUHXWQPMWXGMAM-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.16
Rot. Bonds1

About 2-methylprop-2-enal;thiocyanic acid

2-methylprop-2-enal;thiocyanic acid (PubChem CID 174678283) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-methylprop-2-enal;thiocyanic acid.

Molecular Properties

Compound Name2-methylprop-2-enal;thiocyanic acid
PubChem CID174678283
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC Name2-methylprop-2-enal;thiocyanic acid
SMILESC=C(C)C=O.N#CS
InChIInChI=1S/C4H6O.CHNS/c1-4(2)3-5;2-1-3/h3H,1H2,2H3;3H
InChIKeyAUHXWQPMWXGMAM-UHFFFAOYSA-N
XLogP1.16
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enal;thiocyanic acid?
The IUPAC name of 2-methylprop-2-enal;thiocyanic acid (CID 174678283) is 2-methylprop-2-enal;thiocyanic acid.
What is the SMILES notation for 2-methylprop-2-enal;thiocyanic acid?
The canonical SMILES for 2-methylprop-2-enal;thiocyanic acid is C=C(C)C=O.N#CS.
What is the InChIKey of 2-methylprop-2-enal;thiocyanic acid?
The InChIKey is AUHXWQPMWXGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.CHNS/c1-4(2)3-5;2-1-3/h3H,1H2,2H3;3H.
What are the key properties of 2-methylprop-2-enal;thiocyanic acid?
2-methylprop-2-enal;thiocyanic acid has a molecular weight of 129.18 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enal;thiocyanic acid is sourced from PubChem (CID 174678283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).