dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate

C17H27NO4S — CID 132561806

IUPACdimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(SC1CCCCC1)C(=O)OC
InChIInChI=1S/C17H27NO4S/c1-17(2,3)18-11-13(15(19)21-4)14(16(20)22-5)23-12-9-7-6-8-10-12/h12,14H,6-10H2,1-5H3
InChIKeyRHFOADTXGVMWGU-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.16
Rot. Bonds5

About dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate

dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate (PubChem CID 132561806) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate
PubChem CID132561806
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namedimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate
SMILESCOC(=O)C(=C=NC(C)(C)C)C(SC1CCCCC1)C(=O)OC
InChIInChI=1S/C17H27NO4S/c1-17(2,3)18-11-13(15(19)21-4)14(16(20)22-5)23-12-9-7-6-8-10-12/h12,14H,6-10H2,1-5H3
InChIKeyRHFOADTXGVMWGU-UHFFFAOYSA-N
XLogP3.16
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(tert-butyliminomethylidene)-3-methoxybutanedioate
CID 135003102
dimethyl 2-(cyclohexyliminomethylidene)-3-methoxybutanedioate
CID 135004319
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
trimethyl 4-acetyl-1-cyclohexylimino-5-oxohex-1-ene-1,2,3-tricarboxylate
CID 15893083
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
dimethyl 2-cyclohexylpropanedioate
CID 2793740
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
2-amino-4-cyclohexylsulfanyl-2-methylpentanoic acid
CID 64712061
methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate
CID 63035399

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate?
The IUPAC name of dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate (CID 132561806) is dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate.
What is the SMILES notation for dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate?
The canonical SMILES for dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate is COC(=O)C(=C=NC(C)(C)C)C(SC1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate?
The InChIKey is RHFOADTXGVMWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-17(2,3)18-11-13(15(19)21-4)14(16(20)22-5)23-12-9-7-6-8-10-12/h12,14H,6-10H2,1-5H3.
What are the key properties of dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate?
dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate has a molecular weight of 341.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(tert-butyliminomethylidene)-3-cyclohexylsulfanylbutanedioate is sourced from PubChem (CID 132561806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).