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

C12H19NO2S — CID 43225119

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CC3C=CC2C3)C1
InChIInChI=1S/C12H19NO2S/c14-16(15)4-3-12(8-16)13-7-11-6-9-1-2-10(11)5-9/h1-2,9-13H,3-8H2
InChIKeyKTJZWVBJTZJAME-UHFFFAOYSA-N
MW241.36 g/mol
LogP0.98
Rot. Bonds3

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 43225119) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID43225119
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CC3C=CC2C3)C1
InChIInChI=1S/C12H19NO2S/c14-16(15)4-3-12(8-16)13-7-11-6-9-1-2-10(11)5-9/h1-2,9-13H,3-8H2
InChIKeyKTJZWVBJTZJAME-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.98
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-dioxothiolan-3-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine (CID 43225119) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2CC3C=CC2C3)C1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is KTJZWVBJTZJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c14-16(15)4-3-12(8-16)13-7-11-6-9-1-2-10(11)5-9/h1-2,9-13H,3-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 241.36 g/mol, XLogP of 0.98, 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-dioxothiolan-3-amine is sourced from PubChem (CID 43225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).