N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

C11H19NS — CID 63983396

IUPACN-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSCCCNC1CC2CC=CC21
InChIInChI=1S/C11H19NS/c1-13-7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyKFRJHJDQEPVJLO-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.29
Rot. Bonds5

About N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 63983396) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID63983396
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSCCCNC1CC2CC=CC21
InChIInChI=1S/C11H19NS/c1-13-7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3
InChIKeyKFRJHJDQEPVJLO-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 63983396) is N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is CSCCCNC1CC2CC=CC21.
What is the InChIKey of N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is KFRJHJDQEPVJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-13-7-3-6-12-11-8-9-4-2-5-10(9)11/h2,5,9-12H,3-4,6-8H2,1H3.
What are the key properties of N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 197.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 63983396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).