5-phenylsulfanylpentan-2-one

C11H14OS — CID 10081349

IUPAC5-phenylsulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccccc1
InChIInChI=1S/C11H14OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
InChIKeyDPYONJUXZNJARY-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.15
Rot. Bonds5

About 5-phenylsulfanylpentan-2-one

5-phenylsulfanylpentan-2-one (PubChem CID 10081349) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 5-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-phenylsulfanylpentan-2-one
PubChem CID10081349
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name5-phenylsulfanylpentan-2-one
SMILESCC(=O)CCCSc1ccccc1
InChIInChI=1S/C11H14OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
InChIKeyDPYONJUXZNJARY-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.15
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 5-phenylsulfanylpentan-2-one?
The IUPAC name of 5-phenylsulfanylpentan-2-one (CID 10081349) is 5-phenylsulfanylpentan-2-one.
What is the SMILES notation for 5-phenylsulfanylpentan-2-one?
The canonical SMILES for 5-phenylsulfanylpentan-2-one is CC(=O)CCCSc1ccccc1.
What is the InChIKey of 5-phenylsulfanylpentan-2-one?
The InChIKey is DPYONJUXZNJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-10(12)6-5-9-13-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 5-phenylsulfanylpentan-2-one?
5-phenylsulfanylpentan-2-one has a molecular weight of 194.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanylpentan-2-one is sourced from PubChem (CID 10081349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).