4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one

C12H17NOS2 — CID 87103492

IUPAC4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
SMILESCC(C)(C)C(=O)CCSSc1ccccn1
InChIInChI=1S/C12H17NOS2/c1-12(2,3)10(14)7-9-15-16-11-6-4-5-8-13-11/h4-6,8H,7,9H2,1-3H3
InChIKeyDCFDVWJLGSROPW-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.83
Rot. Bonds5

About 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one

4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one (PubChem CID 87103492) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
PubChem CID87103492
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
SMILESCC(C)(C)C(=O)CCSSc1ccccn1
InChIInChI=1S/C12H17NOS2/c1-12(2,3)10(14)7-9-15-16-11-6-4-5-8-13-11/h4-6,8H,7,9H2,1-3H3
InChIKeyDCFDVWJLGSROPW-UHFFFAOYSA-N
XLogP3.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one (CID 87103492) is 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one is CC(C)(C)C(=O)CCSSc1ccccn1.
What is the InChIKey of 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one?
The InChIKey is DCFDVWJLGSROPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-12(2,3)10(14)7-9-15-16-11-6-4-5-8-13-11/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one?
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one has a molecular weight of 255.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one is sourced from PubChem (CID 87103492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).