(2-formyl-4-methylcyclohexen-1-yl) thiocyanate

C9H11NOS — CID 12736589

IUPAC(2-formyl-4-methylcyclohexen-1-yl) thiocyanate
SMILESCC1CCC(SC#N)=C(C=O)C1
InChIInChI=1S/C9H11NOS/c1-7-2-3-9(12-6-10)8(4-7)5-11/h5,7H,2-4H2,1H3
InChIKeyIVKNBMQLVOCXLN-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.47
Rot. Bonds2

About (2-formyl-4-methylcyclohexen-1-yl) thiocyanate

(2-formyl-4-methylcyclohexen-1-yl) thiocyanate (PubChem CID 12736589) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (2-formyl-4-methylcyclohexen-1-yl) thiocyanate.

Molecular Properties

Compound Name(2-formyl-4-methylcyclohexen-1-yl) thiocyanate
PubChem CID12736589
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(2-formyl-4-methylcyclohexen-1-yl) thiocyanate
SMILESCC1CCC(SC#N)=C(C=O)C1
InChIInChI=1S/C9H11NOS/c1-7-2-3-9(12-6-10)8(4-7)5-11/h5,7H,2-4H2,1H3
InChIKeyIVKNBMQLVOCXLN-UHFFFAOYSA-N
XLogP2.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylcyclohexene-1,2-dicarbaldehyde
CID 147376792
2,4-dimethylcyclohexene-1-carbaldehyde
CID 23505473
5-methyl-2-(2-phenylethynyl)cyclohexene-1-carbaldehyde
CID 102324634
2-ethenyl-4-methyl-1-(2-methylprop-1-enyl)cyclohexene
CID 143209894
ethane;3-methylcyclopentan-1-one
CID 142926670
(6R)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3,4-dicarbonitrile
CID 51802119
(E)-4-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoate
CID 6951833
(5R)-5-methylcyclohexene-1-carbaldehyde
CID 54558151
(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde
CID 59188280
(1R)-1-methyl-3-methylidenecyclopentane
CID 58904772
9-ethylidene-4-methyltricyclo[6.2.1.02,7]undec-2(7)-ene
CID 54244186
bis(2-fluoro-1,4-dimethylcyclohexene);methane
CID 160664203

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-methylcyclohexen-1-yl) thiocyanate?
The IUPAC name of (2-formyl-4-methylcyclohexen-1-yl) thiocyanate (CID 12736589) is (2-formyl-4-methylcyclohexen-1-yl) thiocyanate.
What is the SMILES notation for (2-formyl-4-methylcyclohexen-1-yl) thiocyanate?
The canonical SMILES for (2-formyl-4-methylcyclohexen-1-yl) thiocyanate is CC1CCC(SC#N)=C(C=O)C1.
What is the InChIKey of (2-formyl-4-methylcyclohexen-1-yl) thiocyanate?
The InChIKey is IVKNBMQLVOCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-2-3-9(12-6-10)8(4-7)5-11/h5,7H,2-4H2,1H3.
What are the key properties of (2-formyl-4-methylcyclohexen-1-yl) thiocyanate?
(2-formyl-4-methylcyclohexen-1-yl) thiocyanate has a molecular weight of 181.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methylcyclohexen-1-yl) thiocyanate is sourced from PubChem (CID 12736589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).