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

C17H25NS — CID 106653192

IUPAC1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
SMILESCCNC(CSc1ccccc1)C1=CCCCCC1
InChIInChI=1S/C17H25NS/c1-2-18-17(15-10-6-3-4-7-11-15)14-19-16-12-8-5-9-13-16/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3
InChIKeyVHUIXGGTRDFIDC-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.65
Rot. Bonds6

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

1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine (PubChem CID 106653192) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
PubChem CID106653192
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
SMILESCCNC(CSc1ccccc1)C1=CCCCCC1
InChIInChI=1S/C17H25NS/c1-2-18-17(15-10-6-3-4-7-11-15)14-19-16-12-8-5-9-13-16/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3
InChIKeyVHUIXGGTRDFIDC-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 106653430
1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
CID 106653191
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-ethylethanamine
CID 106653493
1-(cyclohexen-1-yl)-N-ethyl-2-naphthalen-2-ylethanamine
CID 106657295
1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 106653438
1-(cyclohexen-1-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 62079589
1-(cycloocten-1-yl)-N-ethylhexan-1-amine
CID 106656805
1-(cyclohepten-1-yl)-N-ethyl-3-pyridin-2-ylpropan-1-amine
CID 106657119
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
1-(cyclohexen-1-yl)-N-ethyl-4-methylpentan-1-amine
CID 62080150
N-ethyl-1-(3-methylphenyl)-2-phenylsulfanylethanamine
CID 64619202
1-(cyclohepten-1-yl)-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 106657027

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine?
The IUPAC name of 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine (CID 106653192) is 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine?
The canonical SMILES for 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine is CCNC(CSc1ccccc1)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine?
The InChIKey is VHUIXGGTRDFIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-2-18-17(15-10-6-3-4-7-11-15)14-19-16-12-8-5-9-13-16/h5,8-10,12-13,17-18H,2-4,6-7,11,14H2,1H3.
What are the key properties of 1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine?
1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine has a molecular weight of 275.46 g/mol, XLogP of 4.65, 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-phenylsulfanylethanamine is sourced from PubChem (CID 106653192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).