6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine

C14H22BrNS — CID 106808158

IUPAC6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSc1ccccc1Br
InChIInChI=1S/C14H22BrNS/c1-3-12(16-4-2)8-7-11-17-14-10-6-5-9-13(14)15/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3
InChIKeyLFNXDWOMTCRJTQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.71
Rot. Bonds8

About 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine

6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine (PubChem CID 106808158) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine.

Molecular Properties

Compound Name6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
PubChem CID106808158
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
SMILESCCNC(CC)CCCSc1ccccc1Br
InChIInChI=1S/C14H22BrNS/c1-3-12(16-4-2)8-7-11-17-14-10-6-5-9-13(14)15/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3
InChIKeyLFNXDWOMTCRJTQ-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1-(2-bromophenyl)sulfanyl-N,4-diethylhexan-2-amine
CID 82922636
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808303
6-(2-fluorophenyl)sulfanyl-N-propylhexan-3-amine
CID 106808222
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
1-(2-bromophenyl)-3-(2-bromophenyl)sulfanyl-N-ethylpropan-2-amine
CID 66144284
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-propylhexan-3-amine
CID 106808446
1-(2-bromophenyl)sulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614328
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
CID 106808448

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine?
The IUPAC name of 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine (CID 106808158) is 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine.
What is the SMILES notation for 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine?
The canonical SMILES for 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine is CCNC(CC)CCCSc1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine?
The InChIKey is LFNXDWOMTCRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-3-12(16-4-2)8-7-11-17-14-10-6-5-9-13(14)15/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3.
What are the key properties of 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine?
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine has a molecular weight of 316.31 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine is sourced from PubChem (CID 106808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).