5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine

C13H23NS — CID 146374418

IUPAC5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine
SMILESCSNCCCCCC1CC2C=CC1C2
InChIInChI=1S/C13H23NS/c1-15-14-8-4-2-3-5-12-9-11-6-7-13(12)10-11/h6-7,11-14H,2-5,8-10H2,1H3
InChIKeyHQFDMJHTXDDNMG-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.63
Rot. Bonds7

About 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine

5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine (PubChem CID 146374418) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine
PubChem CID146374418
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine
SMILESCSNCCCCCC1CC2C=CC1C2
InChIInChI=1S/C13H23NS/c1-15-14-8-4-2-3-5-12-9-11-6-7-13(12)10-11/h6-7,11-14H,2-5,8-10H2,1H3
InChIKeyHQFDMJHTXDDNMG-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 135202055
8-(2-bicyclo[2.2.1]hept-5-enyl)octanal
CID 59748238
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene
CID 160577628
2-[6-(2-bicyclo[2.2.1]hept-5-enyl)hexyl]oxetane
CID 126481118

Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine (CID 146374418) is 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine is CSNCCCCCC1CC2C=CC1C2.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine?
The InChIKey is HQFDMJHTXDDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-15-14-8-4-2-3-5-12-9-11-6-7-13(12)10-11/h6-7,11-14H,2-5,8-10H2,1H3.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine?
5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enyl)-N-methylsulfanylpentan-1-amine is sourced from PubChem (CID 146374418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).