cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine

C11H19NO2S — CID 64907046

IUPACcyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO2S/c12-11(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h4,10-11H,1-3,5-8,12H2
InChIKeyUKJNVEWZWNWPPB-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.25
Rot. Bonds2

About cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine

cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 64907046) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Namecyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID64907046
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namecyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO2S/c12-11(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h4,10-11H,1-3,5-8,12H2
InChIKeyUKJNVEWZWNWPPB-UHFFFAOYSA-N
XLogP1.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine (CID 64907046) is cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine is NC(C1=CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is UKJNVEWZWNWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c12-11(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h4,10-11H,1-3,5-8,12H2.
What are the key properties of cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine?
cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 229.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 64907046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).