N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine

C12H21NO2S — CID 61309761

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESO=S1(=O)CCC(CNC2CC3CCC2C3)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)4-3-10(8-16)7-13-12-6-9-1-2-11(12)5-9/h9-13H,1-8H2
InChIKeyVHQAPXZRDPFXFI-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.20
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 61309761) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID61309761
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESO=S1(=O)CCC(CNC2CC3CCC2C3)C1
InChIInChI=1S/C12H21NO2S/c14-16(15)4-3-10(8-16)7-13-12-6-9-1-2-11(12)5-9/h9-13H,1-8H2
InChIKeyVHQAPXZRDPFXFI-UHFFFAOYSA-N
XLogP1.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine (CID 61309761) is N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine is O=S1(=O)CCC(CNC2CC3CCC2C3)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is VHQAPXZRDPFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-16(15)4-3-10(8-16)7-13-12-6-9-1-2-11(12)5-9/h9-13H,1-8H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 243.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 61309761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).