1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine

C16H24BrNS — CID 66159440

IUPAC1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1cccc(Br)c1)NCCC
InChIInChI=1S/C16H24BrNS/c1-3-5-6-9-15(18-11-4-2)13-19-16-10-7-8-14(17)12-16/h3,7-8,10,12,15,18H,1,4-6,9,11,13H2,2H3
InChIKeyISJCMHZULZDJPC-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.27
Rot. Bonds10

About 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine

1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine (PubChem CID 66159440) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
PubChem CID66159440
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC Name1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine
SMILESC=CCCCC(CSc1cccc(Br)c1)NCCC
InChIInChI=1S/C16H24BrNS/c1-3-5-6-9-15(18-11-4-2)13-19-16-10-7-8-14(17)12-16/h3,7-8,10,12,15,18H,1,4-6,9,11,13H2,2H3
InChIKeyISJCMHZULZDJPC-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66143217
N-ethyl-1-(3-methylphenyl)sulfanylhept-6-en-2-amine
CID 66087975
1-(3-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79184974
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
N-ethyl-1-(3-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66070643
1-(2-methylphenyl)sulfanyl-N-propylhept-6-en-2-amine
CID 66099075
N-ethyl-1-(3-methylphenyl)sulfanylnon-8-en-2-amine
CID 107009294
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
1-(3-bromophenyl)sulfanyl-3-(4-bromothiophen-2-yl)-N-propylpropan-2-amine
CID 66161598
1-(2-bromophenyl)sulfanyl-N-propylhex-5-en-2-amine
CID 66142536
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine (CID 66159440) is 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine is C=CCCCC(CSc1cccc(Br)c1)NCCC.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine?
The InChIKey is ISJCMHZULZDJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-3-5-6-9-15(18-11-4-2)13-19-16-10-7-8-14(17)12-16/h3,7-8,10,12,15,18H,1,4-6,9,11,13H2,2H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine?
1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine has a molecular weight of 342.35 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-N-propylhept-6-en-2-amine is sourced from PubChem (CID 66159440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).