6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine

C12H19BrN2S — CID 106808448

IUPAC6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
SMILESCCC(CCCSc1ncccc1Br)NC
InChIInChI=1S/C12H19BrN2S/c1-3-10(14-2)6-5-9-16-12-11(13)7-4-8-15-12/h4,7-8,10,14H,3,5-6,9H2,1-2H3
InChIKeyRWYBKDGACVHAOS-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.71
Rot. Bonds7

About 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine

6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine (PubChem CID 106808448) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine.

Molecular Properties

Compound Name6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
PubChem CID106808448
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine
SMILESCCC(CCCSc1ncccc1Br)NC
InChIInChI=1S/C12H19BrN2S/c1-3-10(14-2)6-5-9-16-12-11(13)7-4-8-15-12/h4,7-8,10,14H,3,5-6,9H2,1-2H3
InChIKeyRWYBKDGACVHAOS-UHFFFAOYSA-N
XLogP3.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine?
The IUPAC name of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine (CID 106808448) is 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine.
What is the SMILES notation for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine?
The canonical SMILES for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine is CCC(CCCSc1ncccc1Br)NC.
What is the InChIKey of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine?
The InChIKey is RWYBKDGACVHAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-3-10(14-2)6-5-9-16-12-11(13)7-4-8-15-12/h4,7-8,10,14H,3,5-6,9H2,1-2H3.
What are the key properties of 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine?
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine has a molecular weight of 303.27 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylhexan-3-amine is sourced from PubChem (CID 106808448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).