N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

C12H21NS — CID 63964624

IUPACN-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSCC(C)CNC1CC2CC=CC21
InChIInChI=1S/C12H21NS/c1-9(8-14-2)7-13-12-6-10-4-3-5-11(10)12/h3,5,9-13H,4,6-8H2,1-2H3
InChIKeyBNDTZYGPALHWNQ-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.54
Rot. Bonds5

About N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 63964624) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID63964624
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSCC(C)CNC1CC2CC=CC21
InChIInChI=1S/C12H21NS/c1-9(8-14-2)7-13-12-6-10-4-3-5-11(10)12/h3,5,9-13H,4,6-8H2,1-2H3
InChIKeyBNDTZYGPALHWNQ-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 63964624) is N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is CSCC(C)CNC1CC2CC=CC21.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is BNDTZYGPALHWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9(8-14-2)7-13-12-6-10-4-3-5-11(10)12/h3,5,9-13H,4,6-8H2,1-2H3.
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 211.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 63964624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).