cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane

C19H43NO2S — CID 159193353

IUPACcyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane
SMILESC.C.C.CS(C)(=O)=NCC1CCCCC1.O=CC1CCCCC1
InChIInChI=1S/C9H19NOS.C7H12O.3CH4/c1-12(2,11)10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;;;/h9H,3-8H2,1-2H3;6-7H,1-5H2;3*1H4
InChIKeyKOJBNJPUMQKHAF-UHFFFAOYSA-N
MW349.62 g/mol
LogP5.97
Rot. Bonds3

About cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane

cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane (PubChem CID 159193353) has the molecular formula C19H43NO2S and a molecular weight of 349.62 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane
PubChem CID159193353
Molecular FormulaC19H43NO2S
Molecular Weight349.62 g/mol
Exact Mass349.30
IUPAC Namecyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane
SMILESC.C.C.CS(C)(=O)=NCC1CCCCC1.O=CC1CCCCC1
InChIInChI=1S/C9H19NOS.C7H12O.3CH4/c1-12(2,11)10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;;;/h9H,3-8H2,1-2H3;6-7H,1-5H2;3*1H4
InChIKeyKOJBNJPUMQKHAF-UHFFFAOYSA-N
XLogP5.97
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane?
The IUPAC name of cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane (CID 159193353) is cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane.
What is the SMILES notation for cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane?
The canonical SMILES for cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane is C.C.C.CS(C)(=O)=NCC1CCCCC1.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane?
The InChIKey is KOJBNJPUMQKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS.C7H12O.3CH4/c1-12(2,11)10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7;;;/h9H,3-8H2,1-2H3;6-7H,1-5H2;3*1H4.
What are the key properties of cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane?
cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane has a molecular weight of 349.62 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;cyclohexylmethylimino-dimethyl-oxo-λ6-sulfane;methane is sourced from PubChem (CID 159193353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).