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

C13H25NS — CID 106653109

IUPAC1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine
SMILESCCNC(CSCC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-14-13(11-15-4-2)12-9-7-5-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyRLZANVZYURUNLH-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds6

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

1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine (PubChem CID 106653109) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine
PubChem CID106653109
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine
SMILESCCNC(CSCC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-14-13(11-15-4-2)12-9-7-5-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyRLZANVZYURUNLH-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.61
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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine?
The IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine (CID 106653109) is 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine?
The canonical SMILES for 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine is CCNC(CSCC)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine?
The InChIKey is RLZANVZYURUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-14-13(11-15-4-2)12-9-7-5-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3.
What are the key properties of 1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine?
1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 6 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-ethylsulfanylethanamine is sourced from PubChem (CID 106653109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).