4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine

C15H23NO2S — CID 126735696

IUPAC4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine
SMILESC=C1CC2(C(=C)S(=O)(=O)CC)CCCC=C2CC1N
InChIInChI=1S/C15H23NO2S/c1-4-19(17,18)12(3)15-8-6-5-7-13(15)9-14(16)11(2)10-15/h7,14H,2-6,8-10,16H2,1H3
InChIKeyWZFOFZCCUFZVHV-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.71
Rot. Bonds3

About 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine

4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine (PubChem CID 126735696) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine.

Molecular Properties

Compound Name4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine
PubChem CID126735696
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine
SMILESC=C1CC2(C(=C)S(=O)(=O)CC)CCCC=C2CC1N
InChIInChI=1S/C15H23NO2S/c1-4-19(17,18)12(3)15-8-6-5-7-13(15)9-14(16)11(2)10-15/h7,14H,2-6,8-10,16H2,1H3
InChIKeyWZFOFZCCUFZVHV-UHFFFAOYSA-N
XLogP2.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine?
The IUPAC name of 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine (CID 126735696) is 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine.
What is the SMILES notation for 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine?
The canonical SMILES for 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine is C=C1CC2(C(=C)S(=O)(=O)CC)CCCC=C2CC1N.
What is the InChIKey of 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine?
The InChIKey is WZFOFZCCUFZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-19(17,18)12(3)15-8-6-5-7-13(15)9-14(16)11(2)10-15/h7,14H,2-6,8-10,16H2,1H3.
What are the key properties of 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine?
4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine has a molecular weight of 281.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(1-ethylsulfonylethenyl)-3-methylidene-1,2,4,5,6,7-hexahydronaphthalen-2-amine is sourced from PubChem (CID 126735696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).