1-(3-bromophenyl)sulfanylhex-5-yn-2-amine

C12H14BrNS — CID 66159023

IUPAC1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
SMILESC#CCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H14BrNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h1,4-5,7-8,11H,3,6,9,14H2
InChIKeyQBYCAOQNTKPODH-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine

1-(3-bromophenyl)sulfanylhex-5-yn-2-amine (PubChem CID 66159023) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
PubChem CID66159023
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
SMILESC#CCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H14BrNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h1,4-5,7-8,11H,3,6,9,14H2
InChIKeyQBYCAOQNTKPODH-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)sulfanylhex-5-yn-2-amine
CID 66148918
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
1-(3-bromophenyl)sulfanyl-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 66158625
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
1-(3-bromophenyl)sulfanyl-3-thiophen-3-ylpropan-2-amine
CID 66159414
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanyl-3-(5-bromo-3-pyridinyl)propan-2-amine
CID 104802808
1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
2-(3-bromophenyl)sulfanyl-1-(2,6-difluorophenyl)ethanamine
CID 66161377
1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
CID 114284878
2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66160002

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine (CID 66159023) is 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine is C#CCCC(N)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine?
The InChIKey is QBYCAOQNTKPODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h1,4-5,7-8,11H,3,6,9,14H2.
What are the key properties of 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine?
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine has a molecular weight of 284.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanylhex-5-yn-2-amine is sourced from PubChem (CID 66159023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).