6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one

C11H14BrNOS — CID 104623596

IUPAC6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
SMILESCCC(=O)CCCSc1ccc(Br)cn1
InChIInChI=1S/C11H14BrNOS/c1-2-10(14)4-3-7-15-11-6-5-9(12)8-13-11/h5-6,8H,2-4,7H2,1H3
InChIKeyCGMDQKXFVFRKNR-UHFFFAOYSA-N
MW288.21 g/mol
LogP3.70
Rot. Bonds6

About 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one

6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one (PubChem CID 104623596) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
PubChem CID104623596
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
SMILESCCC(=O)CCCSc1ccc(Br)cn1
InChIInChI=1S/C11H14BrNOS/c1-2-10(14)4-3-7-15-11-6-5-9(12)8-13-11/h5-6,8H,2-4,7H2,1H3
InChIKeyCGMDQKXFVFRKNR-UHFFFAOYSA-N
XLogP3.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 687272
5-Bromo-2-(methylthio)pyridine
CID 11424251
5-Bromo-2-(phenylsulfanyl)pyridine
CID 22180667
2-Bromo-5-(methylthio)pyridine
CID 11658494
N-(4-bromophenyl)-3-(2-pyridinylsulfanyl)propanamide
CID 851335
Propanoic acid, 3-(2-pyridinylthio)-, ethyl ester
CID 687336
Thiazolidine, 3-(4-(5-bromo-2-pyridyl)thiobutyl)-, hydrochloride
CID 3038791
Thiazolidine, 3-(5-(5-bromo-2-pyridyl)thiopentyl)-, hydrochloride
CID 3038797
Thiazolidine, 3-(6-(5-bromo-2-pyridyl)thiohexyl)-, hydrochloride
CID 3038805
Thiazolidine, 3-(7-(5-bromo-2-pyridyl)thioheptyl)-, dihydrochloride
CID 3038813
5-Bromo-2-(tert-butylsulfanyl)pyridine
CID 61375299
5-Bromo-2-methanesulfonylpyridine
CID 13433424

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one (CID 104623596) is 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one is CCC(=O)CCCSc1ccc(Br)cn1.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one?
The InChIKey is CGMDQKXFVFRKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-2-10(14)4-3-7-15-11-6-5-9(12)8-13-11/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one?
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one has a molecular weight of 288.21 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one is sourced from PubChem (CID 104623596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).