N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine

C13H23NS — CID 43178310

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)C1CC2CCC1C2
InChIInChI=1S/C13H23NS/c1-9(14-12-4-5-15-8-12)13-7-10-2-3-11(13)6-10/h9-14H,2-8H2,1H3
InChIKeyWDSDFNMXFKPNPB-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.91
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine (PubChem CID 43178310) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine
PubChem CID43178310
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)C1CC2CCC1C2
InChIInChI=1S/C13H23NS/c1-9(14-12-4-5-15-8-12)13-7-10-2-3-11(13)6-10/h9-14H,2-8H2,1H3
InChIKeyWDSDFNMXFKPNPB-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine (CID 43178310) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine is CC(NC1CCSC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine?
The InChIKey is WDSDFNMXFKPNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-9(14-12-4-5-15-8-12)13-7-10-2-3-11(13)6-10/h9-14H,2-8H2,1H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine has a molecular weight of 225.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]thiolan-3-amine is sourced from PubChem (CID 43178310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).