6-pyridin-4-ylsulfanylhexan-3-one

C11H15NOS — CID 104623642

IUPAC6-pyridin-4-ylsulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccncc1
InChIInChI=1S/C11H15NOS/c1-2-10(13)4-3-9-14-11-5-7-12-8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyFOJJITBZBNOZJT-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.93
Rot. Bonds6

About 6-pyridin-4-ylsulfanylhexan-3-one

6-pyridin-4-ylsulfanylhexan-3-one (PubChem CID 104623642) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 6-pyridin-4-ylsulfanylhexan-3-one.

Molecular Properties

Compound Name6-pyridin-4-ylsulfanylhexan-3-one
PubChem CID104623642
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name6-pyridin-4-ylsulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccncc1
InChIInChI=1S/C11H15NOS/c1-2-10(13)4-3-9-14-11-5-7-12-8-6-11/h5-8H,2-4,9H2,1H3
InChIKeyFOJJITBZBNOZJT-UHFFFAOYSA-N
XLogP2.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.93
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

6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
CID 19079083
4-(3-pyridin-4-ylsulfanylpropylsulfanyl)pyridine;dihydrofluoride
CID 159237641
4-octadecylsulfanylpyridine
CID 177449547
3-pyridin-4-ylsulfanylpropan-1-ol
CID 19079134
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
1-hydroxy-3-pyridin-4-ylsulfanylpropan-2-one
CID 57118448
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-ylsulfanylhexan-3-one?
The IUPAC name of 6-pyridin-4-ylsulfanylhexan-3-one (CID 104623642) is 6-pyridin-4-ylsulfanylhexan-3-one.
What is the SMILES notation for 6-pyridin-4-ylsulfanylhexan-3-one?
The canonical SMILES for 6-pyridin-4-ylsulfanylhexan-3-one is CCC(=O)CCCSc1ccncc1.
What is the InChIKey of 6-pyridin-4-ylsulfanylhexan-3-one?
The InChIKey is FOJJITBZBNOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-10(13)4-3-9-14-11-5-7-12-8-6-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 6-pyridin-4-ylsulfanylhexan-3-one?
6-pyridin-4-ylsulfanylhexan-3-one has a molecular weight of 209.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-ylsulfanylhexan-3-one is sourced from PubChem (CID 104623642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).