ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C15H25NO4S — CID 143594724

IUPACethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC.[H]/N=C/SC=CC1(C(=O)OC)CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO4S.C2H6/c1-16-11(15)12(6-9-19-10-14)2-4-13(5-3-12)17-7-8-18-13;1-2/h6,9-10,14H,2-5,7-8H2,1H3;1-2H3/b9-6?,14-10+;
InChIKeyRGGPSOQYTZAMMN-ASSXZYSRSA-N
MW315.43 g/mol
LogP3.34
Rot. Bonds4

About ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 143594724) has the molecular formula C15H25NO4S and a molecular weight of 315.43 g/mol. Its IUPAC name is ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID143594724
Molecular FormulaC15H25NO4S
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC Nameethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC.[H]/N=C/SC=CC1(C(=O)OC)CCC2(CC1)OCCO2
InChIInChI=1S/C13H19NO4S.C2H6/c1-16-11(15)12(6-9-19-10-14)2-4-13(5-3-12)17-7-8-18-13;1-2/h6,9-10,14H,2-5,7-8H2,1H3;1-2H3/b9-6?,14-10+;
InChIKeyRGGPSOQYTZAMMN-ASSXZYSRSA-N
XLogP3.34
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
methyl (3S)-4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylate
CID 171991435
methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148
8-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 21134196
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethanone
CID 151473274
methyl 2-iodo-1,3-dioxolane-2-carboxylate
CID 146529890
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethane;8-methyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 143931263
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 139451395

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 143594724) is ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CC.[H]/N=C/SC=CC1(C(=O)OC)CCC2(CC1)OCCO2.
What is the InChIKey of ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is RGGPSOQYTZAMMN-ASSXZYSRSA-N. The full InChI is InChI=1S/C13H19NO4S.C2H6/c1-16-11(15)12(6-9-19-10-14)2-4-13(5-3-12)17-7-8-18-13;1-2/h6,9-10,14H,2-5,7-8H2,1H3;1-2H3/b9-6?,14-10+;.
What are the key properties of ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 315.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 8-(2-methanimidoylsulfanylethenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 143594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).