N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine

C13H21NO2S — CID 60732598

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCC2CC3C=CC2C3)C1
InChIInChI=1S/C13H21NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h1-2,10-14H,3-9H2
InChIKeyGSMVWJWZGANLOM-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.22
Rot. Bonds4

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 60732598) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID60732598
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESO=S1(=O)CCC(CNCC2CC3C=CC2C3)C1
InChIInChI=1S/C13H21NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h1-2,10-14H,3-9H2
InChIKeyGSMVWJWZGANLOM-UHFFFAOYSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.22
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 N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine (CID 60732598) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine is O=S1(=O)CCC(CNCC2CC3C=CC2C3)C1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is GSMVWJWZGANLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c15-17(16)4-3-11(9-17)7-14-8-13-6-10-1-2-12(13)5-10/h1-2,10-14H,3-9H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 255.38 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 60732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).