3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine

C12H23NO2S — CID 107383292

IUPAC3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine
SMILESCCCS(=O)(=O)CCC1=CC(N)CCCC1
InChIInChI=1S/C12H23NO2S/c1-2-8-16(14,15)9-7-11-5-3-4-6-12(13)10-11/h10,12H,2-9,13H2,1H3
InChIKeyPYORRAYRRZJJHP-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.03
Rot. Bonds5

About 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine

3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine (PubChem CID 107383292) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine
PubChem CID107383292
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine
SMILESCCCS(=O)(=O)CCC1=CC(N)CCCC1
InChIInChI=1S/C12H23NO2S/c1-2-8-16(14,15)9-7-11-5-3-4-6-12(13)10-11/h10,12H,2-9,13H2,1H3
InChIKeyPYORRAYRRZJJHP-UHFFFAOYSA-N
XLogP2.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.03
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 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine?
The IUPAC name of 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine (CID 107383292) is 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine.
What is the SMILES notation for 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine?
The canonical SMILES for 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine is CCCS(=O)(=O)CCC1=CC(N)CCCC1.
What is the InChIKey of 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine?
The InChIKey is PYORRAYRRZJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-8-16(14,15)9-7-11-5-3-4-6-12(13)10-11/h10,12H,2-9,13H2,1H3.
What are the key properties of 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine?
3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine has a molecular weight of 245.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylsulfonylethyl)cyclohept-2-en-1-amine is sourced from PubChem (CID 107383292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).