1-(6-pentylsulfanyl-3-pyridinyl)ethanone

C12H17NOS — CID 107750422

IUPAC1-(6-pentylsulfanyl-3-pyridinyl)ethanone
SMILESCCCCCSc1ccc(C(C)=O)cn1
InChIInChI=1S/C12H17NOS/c1-3-4-5-8-15-12-7-6-11(9-13-12)10(2)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyINWXUJCLYARXOQ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.57
Rot. Bonds6

About 1-(6-pentylsulfanyl-3-pyridinyl)ethanone

1-(6-pentylsulfanyl-3-pyridinyl)ethanone (PubChem CID 107750422) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(6-pentylsulfanyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-pentylsulfanyl-3-pyridinyl)ethanone
PubChem CID107750422
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-(6-pentylsulfanyl-3-pyridinyl)ethanone
SMILESCCCCCSc1ccc(C(C)=O)cn1
InChIInChI=1S/C12H17NOS/c1-3-4-5-8-15-12-7-6-11(9-13-12)10(2)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyINWXUJCLYARXOQ-UHFFFAOYSA-N
XLogP3.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-pentylsulfanyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(6-pentylsulfanyl-3-pyridinyl)ethanone (CID 107750422) is 1-(6-pentylsulfanyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-pentylsulfanyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(6-pentylsulfanyl-3-pyridinyl)ethanone is CCCCCSc1ccc(C(C)=O)cn1.
What is the InChIKey of 1-(6-pentylsulfanyl-3-pyridinyl)ethanone?
The InChIKey is INWXUJCLYARXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-4-5-8-15-12-7-6-11(9-13-12)10(2)14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 1-(6-pentylsulfanyl-3-pyridinyl)ethanone?
1-(6-pentylsulfanyl-3-pyridinyl)ethanone has a molecular weight of 223.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pentylsulfanyl-3-pyridinyl)ethanone is sourced from PubChem (CID 107750422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).