(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine

C15H21NS — CID 114227908

IUPAC(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine
SMILESCSc1ccccc1NC1/C=C\CCCCC1
InChIInChI=1S/C15H21NS/c1-17-15-12-8-7-11-14(15)16-13-9-5-3-2-4-6-10-13/h5,7-9,11-13,16H,2-4,6,10H2,1H3/b9-5-
InChIKeyMVVFDVFGMWRQAM-UITAMQMPSA-N
MW247.41 g/mol
LogP4.71
Rot. Bonds3

About (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine

(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine (PubChem CID 114227908) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine.

Molecular Properties

Compound Name(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine
PubChem CID114227908
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine
SMILESCSc1ccccc1NC1/C=C\CCCCC1
InChIInChI=1S/C15H21NS/c1-17-15-12-8-7-11-14(15)16-13-9-5-3-2-4-6-10-13/h5,7-9,11-13,16H,2-4,6,10H2,1H3/b9-5-
InChIKeyMVVFDVFGMWRQAM-UITAMQMPSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.71
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 (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine?
The IUPAC name of (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine (CID 114227908) is (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine.
What is the SMILES notation for (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine?
The canonical SMILES for (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine is CSc1ccccc1NC1/C=C\CCCCC1.
What is the InChIKey of (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine?
The InChIKey is MVVFDVFGMWRQAM-UITAMQMPSA-N. The full InChI is InChI=1S/C15H21NS/c1-17-15-12-8-7-11-14(15)16-13-9-5-3-2-4-6-10-13/h5,7-9,11-13,16H,2-4,6,10H2,1H3/b9-5-.
What are the key properties of (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine?
(2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine has a molecular weight of 247.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2-methylsulfanylphenyl)cyclooct-2-en-1-amine is sourced from PubChem (CID 114227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).