1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

C12H21NO2S — CID 64903912

IUPAC1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-13-12(10-5-3-2-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyVPBTYJYRYRAVTD-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.51
Rot. Bonds3

About 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine

1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (PubChem CID 64903912) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
PubChem CID64903912
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
SMILESCNC(C1=CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-13-12(10-5-3-2-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyVPBTYJYRYRAVTD-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.51
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 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine (CID 64903912) is 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is CNC(C1=CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
The InChIKey is VPBTYJYRYRAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-13-12(10-5-3-2-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3.
What are the key properties of 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine?
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine has a molecular weight of 243.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine is sourced from PubChem (CID 64903912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).