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

C14H23NO2S — CID 43778644

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CC2C=CC1C2
InChIInChI=1S/C14H23NO2S/c1-10(14-9-11-2-3-12(14)8-11)15-13-4-6-18(16,17)7-5-13/h2-3,10-15H,4-9H2,1H3
InChIKeyDTNWPNPZENBHNH-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.75
Rot. Bonds3

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43778644) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43778644
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CC2C=CC1C2
InChIInChI=1S/C14H23NO2S/c1-10(14-9-11-2-3-12(14)8-11)15-13-4-6-18(16,17)7-5-13/h2-3,10-15H,4-9H2,1H3
InChIKeyDTNWPNPZENBHNH-UHFFFAOYSA-N
XLogP1.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.75
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
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine
CID 166020141
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-[1-(2-Bicyclo[2.2.1]hept-5-enyl)ethylamino]ethanesulfonamide
CID 43777344
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
CID 43778629
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothian-4-amine
CID 43778631
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 43778779
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780144

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine (CID 43778644) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is DTNWPNPZENBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10(14-9-11-2-3-12(14)8-11)15-13-4-6-18(16,17)7-5-13/h2-3,10-15H,4-9H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 269.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43778644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).