N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine

C13H21NO2S — CID 43778629

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CC3C=CC2C3)CC1
InChIInChI=1S/C13H21NO2S/c15-17(16)5-3-13(4-6-17)14-9-12-8-10-1-2-11(12)7-10/h1-2,10-14H,3-9H2
InChIKeyIUVACKYKDVTMIC-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.37
Rot. Bonds3

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine (PubChem CID 43778629) 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-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
PubChem CID43778629
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCC2CC3C=CC2C3)CC1
InChIInChI=1S/C13H21NO2S/c15-17(16)5-3-13(4-6-17)14-9-12-8-10-1-2-11(12)7-10/h1-2,10-14H,3-9H2
InChIKeyIUVACKYKDVTMIC-UHFFFAOYSA-N
XLogP1.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
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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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine
CID 154531002
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothiolan-3-amine
CID 43222613
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
CID 43225119
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
CID 43614826
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43757090
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 43771740
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine
CID 43771744
2-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)ethanesulfonamide
CID 43777329
2-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]ethanesulfonamide
CID 43777344
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothian-4-amine
CID 43778631

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine (CID 43778629) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCC2CC3C=CC2C3)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is IUVACKYKDVTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c15-17(16)5-3-13(4-6-17)14-9-12-8-10-1-2-11(12)7-10/h1-2,10-14H,3-9H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 255.38 g/mol, XLogP of 1.37, 3 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-dioxothian-4-amine is sourced from PubChem (CID 43778629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).