1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine

C14H27NS — CID 106653120

IUPAC1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1=CCCCCC1
InChIInChI=1S/C14H27NS/c1-3-11-16-12-14(15-4-2)13-9-7-5-6-8-10-13/h9,14-15H,3-8,10-12H2,1-2H3
InChIKeyZZNLERGVIOMTJR-UHFFFAOYSA-N
MW241.44 g/mol
LogP4.00
Rot. Bonds7

About 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine

1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine (PubChem CID 106653120) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine
PubChem CID106653120
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1=CCCCCC1
InChIInChI=1S/C14H27NS/c1-3-11-16-12-14(15-4-2)13-9-7-5-6-8-10-13/h9,14-15H,3-8,10-12H2,1-2H3
InChIKeyZZNLERGVIOMTJR-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine (CID 106653120) is 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine is CCCSCC(NCC)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine?
The InChIKey is ZZNLERGVIOMTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-3-11-16-12-14(15-4-2)13-9-7-5-6-8-10-13/h9,14-15H,3-8,10-12H2,1-2H3.
What are the key properties of 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine?
1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine has a molecular weight of 241.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine is sourced from PubChem (CID 106653120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).