1-ethylsulfanylpentan-3-one

C7H14OS — CID 12530330

IUPAC1-ethylsulfanylpentan-3-one
SMILESCCSCCC(=O)CC
InChIInChI=1S/C7H14OS/c1-3-7(8)5-6-9-4-2/h3-6H2,1-2H3
InChIKeyZTDLOAKNHCEXIE-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.11
Rot. Bonds5

About 1-ethylsulfanylpentan-3-one

1-ethylsulfanylpentan-3-one (PubChem CID 12530330) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 1-ethylsulfanylpentan-3-one.

Molecular Properties

Compound Name1-ethylsulfanylpentan-3-one
PubChem CID12530330
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name1-ethylsulfanylpentan-3-one
SMILESCCSCCC(=O)CC
InChIInChI=1S/C7H14OS/c1-3-7(8)5-6-9-4-2/h3-6H2,1-2H3
InChIKeyZTDLOAKNHCEXIE-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylsulfanylpentan-3-one?
The IUPAC name of 1-ethylsulfanylpentan-3-one (CID 12530330) is 1-ethylsulfanylpentan-3-one.
What is the SMILES notation for 1-ethylsulfanylpentan-3-one?
The canonical SMILES for 1-ethylsulfanylpentan-3-one is CCSCCC(=O)CC.
What is the InChIKey of 1-ethylsulfanylpentan-3-one?
The InChIKey is ZTDLOAKNHCEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-7(8)5-6-9-4-2/h3-6H2,1-2H3.
What are the key properties of 1-ethylsulfanylpentan-3-one?
1-ethylsulfanylpentan-3-one has a molecular weight of 146.25 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylpentan-3-one is sourced from PubChem (CID 12530330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).