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

C13H21NO2S — CID 43780144

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCC2CC3C=CC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S/c1-13(4-5-17(15,16)9-13)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3
InChIKeyQXDPOFNDAXYWMQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.37
Rot. Bonds3

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43780144) 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)-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43780144
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCC2CC3C=CC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S/c1-13(4-5-17(15,16)9-13)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3
InChIKeyQXDPOFNDAXYWMQ-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

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)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43757090
2-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)ethanesulfonamide
CID 43777329
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
CID 43778629
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
CID 43778644
N-(6-bicyclo[3.2.0]hept-3-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780146
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780159
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54905184

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (CID 43780144) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCC2CC3C=CC2C3)CCS(=O)(=O)C1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is QXDPOFNDAXYWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(4-5-17(15,16)9-13)14-8-12-7-10-2-3-11(12)6-10/h2-3,10-12,14H,4-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-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)-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43780144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).