1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine

C17H25NS — CID 106653191

IUPAC1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
SMILESCNC(CSc1ccccc1)/C1=C/CCCCCC1
InChIInChI=1S/C17H25NS/c1-18-17(14-19-16-12-8-5-9-13-16)15-10-6-3-2-4-7-11-15/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3/b15-10+
InChIKeyNXBXOJHCVYZNOA-XNTDXEJSSA-N
MW275.46 g/mol
LogP4.65
Rot. Bonds5

About 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine

1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine (PubChem CID 106653191) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
PubChem CID106653191
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
SMILESCNC(CSc1ccccc1)/C1=C/CCCCCC1
InChIInChI=1S/C17H25NS/c1-18-17(14-19-16-12-8-5-9-13-16)15-10-6-3-2-4-7-11-15/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3/b15-10+
InChIKeyNXBXOJHCVYZNOA-XNTDXEJSSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.65
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)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 106653438
1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
CID 106653192
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
CID 106653490
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653108
1-(cyclohexen-1-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 106653430
1-(cyclohepten-1-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 62078209
1-(cyclohexen-1-yl)-2-methoxy-N-methylethanamine
CID 106652673
1-[(1E)-cycloocten-1-yl]-N-methyl-3-pyridin-2-ylpropan-1-amine
CID 106656225
1-(cyclohexen-1-yl)-2-cyclopentylsulfanyl-N-methylethanamine
CID 106653171
1-(cyclohexen-1-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 62078161
1-[(1E)-cycloocten-1-yl]-2-(4-methoxyphenyl)-N-methylethanamine
CID 106652629
1-[(1E)-cycloocten-1-yl]-N-methyl-2-(3-methylphenyl)ethanamine
CID 106652697

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine (CID 106653191) is 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine is CNC(CSc1ccccc1)/C1=C/CCCCCC1.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine?
The InChIKey is NXBXOJHCVYZNOA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H25NS/c1-18-17(14-19-16-12-8-5-9-13-16)15-10-6-3-2-4-7-11-15/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3/b15-10+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine?
1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine has a molecular weight of 275.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine is sourced from PubChem (CID 106653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).