5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one

C13H18O2S — CID 114853994

IUPAC5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
SMILESCOCCCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-11-5-7-13(8-6-11)16-10-12(14)4-3-9-15-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyQDPBKPGYVMDBKB-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.08
Rot. Bonds7

About 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one

5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one (PubChem CID 114853994) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
PubChem CID114853994
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
SMILESCOCCCC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-11-5-7-13(8-6-11)16-10-12(14)4-3-9-15-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyQDPBKPGYVMDBKB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.08
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 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one (CID 114853994) is 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one is COCCCC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one?
The InChIKey is QDPBKPGYVMDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11-5-7-13(8-6-11)16-10-12(14)4-3-9-15-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one?
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one has a molecular weight of 238.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one is sourced from PubChem (CID 114853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).