5-methoxy-1-phenylsulfanylpentan-2-one

C12H16O2S — CID 58107873

IUPAC5-methoxy-1-phenylsulfanylpentan-2-one
SMILESCOCCCC(=O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-14-9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyWWJZKAAFSCXWAS-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.77
Rot. Bonds7

About 5-methoxy-1-phenylsulfanylpentan-2-one

5-methoxy-1-phenylsulfanylpentan-2-one (PubChem CID 58107873) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-methoxy-1-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-methoxy-1-phenylsulfanylpentan-2-one
PubChem CID58107873
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name5-methoxy-1-phenylsulfanylpentan-2-one
SMILESCOCCCC(=O)CSc1ccccc1
InChIInChI=1S/C12H16O2S/c1-14-9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyWWJZKAAFSCXWAS-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.77
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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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Phenylthiopropan-2-one
CID 247129
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
5-Benzenesulfonylpentan-2-one
CID 345621
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
4-(Phenylsulfanyl)butan-2-one
CID 239872
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
2-Butanone, 3-(phenylthio)-
CID 586310

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-phenylsulfanylpentan-2-one?
The IUPAC name of 5-methoxy-1-phenylsulfanylpentan-2-one (CID 58107873) is 5-methoxy-1-phenylsulfanylpentan-2-one.
What is the SMILES notation for 5-methoxy-1-phenylsulfanylpentan-2-one?
The canonical SMILES for 5-methoxy-1-phenylsulfanylpentan-2-one is COCCCC(=O)CSc1ccccc1.
What is the InChIKey of 5-methoxy-1-phenylsulfanylpentan-2-one?
The InChIKey is WWJZKAAFSCXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-14-9-5-6-11(13)10-15-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 5-methoxy-1-phenylsulfanylpentan-2-one?
5-methoxy-1-phenylsulfanylpentan-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-phenylsulfanylpentan-2-one is sourced from PubChem (CID 58107873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).