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

C14H17NS — CID 43757292

IUPACN-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSc1cccc(NC2CC3CC=CC32)c1
InChIInChI=1S/C14H17NS/c1-16-12-6-3-5-11(9-12)15-14-8-10-4-2-7-13(10)14/h2-3,5-7,9-10,13-15H,4,8H2,1H3
InChIKeyLEDQAWXXLGGYSN-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.79
Rot. Bonds3

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

N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43757292) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43757292
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC NameN-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCSc1cccc(NC2CC3CC=CC32)c1
InChIInChI=1S/C14H17NS/c1-16-12-6-3-5-11(9-12)15-14-8-10-4-2-7-13(10)14/h2-3,5-7,9-10,13-15H,4,8H2,1H3
InChIKeyLEDQAWXXLGGYSN-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43762853
N-(4-bromo-3-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 65437109
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43789664
N-(2-methylcyclohexyl)-3-methylsulfanylaniline
CID 43105027
trans-(1R,2R)-2-(3-methylsulfanylanilino)cyclohexan-1-ol
CID 102730841
2-(3-methylsulfanylanilino)cyclopentan-1-ol
CID 60886676
1-[3-(6-bicyclo[3.2.0]hept-3-enylamino)phenyl]imidazolidin-2-one
CID 43783655
N-(3,4-diethoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43760539
1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
CID 80559355
N-[4-(6-bicyclo[3.2.0]hept-3-enylamino)-2-methylphenyl]methanesulfonamide
CID 43790084
N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
CID 95376135
N-(6-bicyclo[3.2.0]hept-3-enyl)quinolin-3-amine
CID 43782745

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 43757292) is N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine is CSc1cccc(NC2CC3CC=CC32)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is LEDQAWXXLGGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-16-12-6-3-5-11(9-12)15-14-8-10-4-2-7-13(10)14/h2-3,5-7,9-10,13-15H,4,8H2,1H3.
What are the key properties of N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 231.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43757292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).