1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine

C16H22FNS — CID 106653414

IUPAC1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine
SMILESNC(CSc1ccc(F)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C16H22FNS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11,16H,1-5,7,12,18H2/b13-6+
InChIKeyGVAQDMCNXPGBKW-AWNIVKPZSA-N
MW279.42 g/mol
LogP4.53
Rot. Bonds4

About 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine

1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine (PubChem CID 106653414) has the molecular formula C16H22FNS and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine
PubChem CID106653414
Molecular FormulaC16H22FNS
Molecular Weight279.42 g/mol
Exact Mass279.15
IUPAC Name1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine
SMILESNC(CSc1ccc(F)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C16H22FNS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11,16H,1-5,7,12,18H2/b13-6+
InChIKeyGVAQDMCNXPGBKW-AWNIVKPZSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.53
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-cyclohexylsulfanylethanamine
CID 106653178
2-(2-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]ethanamine
CID 106652878
cyclohepten-1-yl-(3,5-difluorophenyl)methanamine
CID 62080192
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
2-(cyclohexen-1-yl)-1-(cycloocten-1-yl)ethanamine
CID 106654410
1-[(1E)-cycloocten-1-yl]-2-phenylethanamine
CID 106652454
2-(4-fluorophenyl)sulfanyl-1-thiophen-3-ylethanamine
CID 66072212
1-(3,5-dimethylphenyl)-2-(4-fluorophenyl)sulfanylethanamine
CID 66071589
1-(cyclohexen-1-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 62079036
1-(cyclohepten-1-yl)-N-ethyl-2-phenylsulfanylethanamine
CID 106653192
1-(cyclohexen-1-yl)-N-ethyl-2-(4-methylphenyl)sulfanylethanamine
CID 106653430

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine?
The IUPAC name of 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine (CID 106653414) is 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine.
What is the SMILES notation for 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine?
The canonical SMILES for 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine is NC(CSc1ccc(F)cc1)/C1=C/CCCCCC1.
What is the InChIKey of 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine?
The InChIKey is GVAQDMCNXPGBKW-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H22FNS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11,16H,1-5,7,12,18H2/b13-6+.
What are the key properties of 1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine?
1-[(1E)-cycloocten-1-yl]-2-(4-fluorophenyl)sulfanylethanamine has a molecular weight of 279.42 g/mol, XLogP of 4.53, 4 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]-2-(4-fluorophenyl)sulfanylethanamine is sourced from PubChem (CID 106653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).