[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine

C13H23NO2S — CID 113289949

IUPAC[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CC2CC3CCC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c14-8-13(3-4-17(15,16)9-13)7-12-6-10-1-2-11(12)5-10/h10-12H,1-9,14H2
InChIKeyVJXCIPWQLCOQIX-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.58
Rot. Bonds3

About [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine

[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 113289949) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID113289949
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CC2CC3CCC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c14-8-13(3-4-17(15,16)9-13)7-12-6-10-1-2-11(12)5-10/h10-12H,1-9,14H2
InChIKeyVJXCIPWQLCOQIX-UHFFFAOYSA-N
XLogP1.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine with MolForge

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanylmethyl)cyclopentyl]methanamine
CID 79563420
[1-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethylcyclohexyl]methanamine
CID 79550992
[3-(2-bicyclo[2.2.1]heptanylmethyl)oxan-3-yl]methanamine
CID 103724691
2-[[1-(bromomethyl)cyclohexyl]methyl]bicyclo[2.2.1]heptane
CID 79550198
1-[1-(aminomethyl)cyclopentyl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116600831
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylcyclohexan-1-amine
CID 79559407
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-2,2-dimethylcyclopentan-1-ol
CID 115338635
N-[[1-(2-bicyclo[2.2.1]heptanylmethyl)cyclohexyl]methyl]propan-1-amine
CID 79562942
N-[[1-(2-bicyclo[2.2.1]heptanylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 79562303
1-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)cycloheptane-1-carboxamide
CID 63684148
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-cyclohexylcyclohexan-1-amine
CID 79561416
1-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)cyclopropane-1-carboxamide
CID 80599268

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine (CID 113289949) is [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine is NCC1(CC2CC3CCC2C3)CCS(=O)(=O)C1.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is VJXCIPWQLCOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c14-8-13(3-4-17(15,16)9-13)7-12-6-10-1-2-11(12)5-10/h10-12H,1-9,14H2.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine?
[3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 257.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 113289949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).