1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine

C12H21NO2S — CID 60732597

IUPAC1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCC2CC=CCC2)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2
InChIKeyHAQSJISJSBQBJX-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.37
Rot. Bonds4

About 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine

1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine (PubChem CID 60732597) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine
PubChem CID60732597
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCC2CC=CCC2)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2
InChIKeyHAQSJISJSBQBJX-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.37
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-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine?
The IUPAC name of 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine (CID 60732597) is 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine is O=S1(=O)CCC(CNCC2CC=CCC2)C1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine?
The InChIKey is HAQSJISJSBQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-16(15)7-6-12(10-16)9-13-8-11-4-2-1-3-5-11/h1-2,11-13H,3-10H2.
What are the key properties of 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine?
1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine has a molecular weight of 243.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine is sourced from PubChem (CID 60732597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).