2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine

C15H20BrNS — CID 106653490

IUPAC2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
SMILESCNC(CSc1ccccc1Br)C1=CCCCC1
InChIInChI=1S/C15H20BrNS/c1-17-14(12-7-3-2-4-8-12)11-18-15-10-6-5-9-13(15)16/h5-7,9-10,14,17H,2-4,8,11H2,1H3
InChIKeyIHTDLHKTKFAOLU-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.63
Rot. Bonds5

About 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine

2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine (PubChem CID 106653490) has the molecular formula C15H20BrNS and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
PubChem CID106653490
Molecular FormulaC15H20BrNS
Molecular Weight326.30 g/mol
Exact Mass325.05
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine
SMILESCNC(CSc1ccccc1Br)C1=CCCCC1
InChIInChI=1S/C15H20BrNS/c1-17-14(12-7-3-2-4-8-12)11-18-15-10-6-5-9-13(15)16/h5-7,9-10,14,17H,2-4,8,11H2,1H3
InChIKeyIHTDLHKTKFAOLU-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.63
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

2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-ethylethanamine
CID 106653493
1-[(1E)-cycloocten-1-yl]-N-methyl-2-phenylsulfanylethanamine
CID 106653191
1-(cyclohexen-1-yl)-N-methyl-2-(3-methylphenyl)sulfanylethanamine
CID 106653438
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653108
1-(cyclohexen-1-yl)-2-methoxy-N-methylethanamine
CID 106652673
2-(2-bromophenyl)sulfanyl-N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 64614124
2-(2-bromophenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
CID 66144073
1-(cyclohexen-1-yl)-2-cyclopentylsulfanyl-N-methylethanamine
CID 106653171
1-(cyclohexen-1-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 62078161
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1-benzofuran-7-yl)-N-methylethanamine
CID 114745652
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
CID 104542648
[2-(2-bromophenyl)sulfanyl-1-(3,4-dihydro-2H-pyran-5-yl)ethyl]hydrazine
CID 105238050

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine (CID 106653490) is 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine is CNC(CSc1ccccc1Br)C1=CCCCC1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine?
The InChIKey is IHTDLHKTKFAOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNS/c1-17-14(12-7-3-2-4-8-12)11-18-15-10-6-5-9-13(15)16/h5-7,9-10,14,17H,2-4,8,11H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine?
2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine has a molecular weight of 326.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(cyclohexen-1-yl)-N-methylethanamine is sourced from PubChem (CID 106653490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).