1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine

C13H25NS — CID 106653108

IUPAC1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
SMILESCCSCC(NC)C1=CCCCCCC1
InChIInChI=1S/C13H25NS/c1-3-15-11-13(14-2)12-9-7-5-4-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyXRNQKVJSYPXBJQ-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds5

About 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine

1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine (PubChem CID 106653108) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
PubChem CID106653108
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
SMILESCCSCC(NC)C1=CCCCCCC1
InChIInChI=1S/C13H25NS/c1-3-15-11-13(14-2)12-9-7-5-4-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3
InChIKeyXRNQKVJSYPXBJQ-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

1-(cyclohexen-1-yl)-2-methoxy-N-methylethanamine
CID 106652673
1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
CID 106653191
1-(cyclohexen-1-yl)-2-cyclopentylsulfanyl-N-methylethanamine
CID 106653171
1-(cyclohexen-1-yl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 106657398
1-[(1E)-cycloocten-1-yl]-2-(4-methoxyphenyl)-N-methylethanamine
CID 106652629
1-(cycloocten-1-yl)-3-(2-methoxyethoxy)-N-methylpropan-1-amine
CID 106654780
1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 106653438
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
CID 106653490
N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 106653153
1-(cyclohepten-1-yl)-N-methyl-2-pyridin-4-ylethanamine
CID 106652784
1-(cycloocten-1-yl)-N-methylethanamine
CID 106652570
2-(1-adamantyl)-1-(cyclohepten-1-yl)-N-methylethanamine
CID 79988682

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine?
The IUPAC name of 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine (CID 106653108) is 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine?
The canonical SMILES for 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine is CCSCC(NC)C1=CCCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine?
The InChIKey is XRNQKVJSYPXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-15-11-13(14-2)12-9-7-5-4-6-8-10-12/h9,13-14H,3-8,10-11H2,1-2H3.
What are the key properties of 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine?
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine is sourced from PubChem (CID 106653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).