1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C19H33N3O2S — CID 109438125

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N\C)NC2C3CCOC3C23CCC3)C1
InChIInChI=1S/C19H33N3O2S/c1-3-25(23)14-7-4-6-13(12-14)21-18(20-2)22-16-15-8-11-24-17(15)19(16)9-5-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyYGXHOOBDSBTKDO-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109438125) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109438125
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCS(=O)C1CCCC(N/C(=N\C)NC2C3CCOC3C23CCC3)C1
InChIInChI=1S/C19H33N3O2S/c1-3-25(23)14-7-4-6-13(12-14)21-18(20-2)22-16-15-8-11-24-17(15)19(16)9-5-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyYGXHOOBDSBTKDO-UHFFFAOYSA-N
XLogP2.19
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109441054
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437846
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406142
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395459
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(thian-3-yl)guanidine
CID 109406484
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109394260
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
1-(3-ethylsulfinylcyclohexyl)-3-[(4-methoxyoxan-4-yl)methyl]-2-methylguanidine
CID 109436729
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 109438316

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109438125) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCS(=O)C1CCCC(N/C(=N\C)NC2C3CCOC3C23CCC3)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is YGXHOOBDSBTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S/c1-3-25(23)14-7-4-6-13(12-14)21-18(20-2)22-16-15-8-11-24-17(15)19(16)9-5-10-19/h13-17H,3-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 367.56 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109438125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).