3,3-dimethoxy-1-phenylsulfanylpentan-2-one

C13H18O3S — CID 15731024

IUPAC3,3-dimethoxy-1-phenylsulfanylpentan-2-one
SMILESCCC(OC)(OC)C(=O)CSc1ccccc1
InChIInChI=1S/C13H18O3S/c1-4-13(15-2,16-3)12(14)10-17-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyMAUNVQMMFZCHMF-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.75
Rot. Bonds7

About 3,3-dimethoxy-1-phenylsulfanylpentan-2-one

3,3-dimethoxy-1-phenylsulfanylpentan-2-one (PubChem CID 15731024) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3,3-dimethoxy-1-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name3,3-dimethoxy-1-phenylsulfanylpentan-2-one
PubChem CID15731024
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3,3-dimethoxy-1-phenylsulfanylpentan-2-one
SMILESCCC(OC)(OC)C(=O)CSc1ccccc1
InChIInChI=1S/C13H18O3S/c1-4-13(15-2,16-3)12(14)10-17-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyMAUNVQMMFZCHMF-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

17277-58-6
CID 123375
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
4-(Phenylsulfanyl)butan-2-one
CID 239872
2-Butanone, 3-(phenylthio)-
CID 586310
2-Pentanone, 5-(phenylthio)-
CID 10081349
6-(Phenylthio)-2-hexanone
CID 10465662
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
3-(Phenylthio)hexane-2-one
CID 11117277
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
1-Phenylthio-1-acetoxy-2-propanone
CID 538985

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-phenylsulfanylpentan-2-one?
The IUPAC name of 3,3-dimethoxy-1-phenylsulfanylpentan-2-one (CID 15731024) is 3,3-dimethoxy-1-phenylsulfanylpentan-2-one.
What is the SMILES notation for 3,3-dimethoxy-1-phenylsulfanylpentan-2-one?
The canonical SMILES for 3,3-dimethoxy-1-phenylsulfanylpentan-2-one is CCC(OC)(OC)C(=O)CSc1ccccc1.
What is the InChIKey of 3,3-dimethoxy-1-phenylsulfanylpentan-2-one?
The InChIKey is MAUNVQMMFZCHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-13(15-2,16-3)12(14)10-17-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 3,3-dimethoxy-1-phenylsulfanylpentan-2-one?
3,3-dimethoxy-1-phenylsulfanylpentan-2-one has a molecular weight of 254.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-phenylsulfanylpentan-2-one is sourced from PubChem (CID 15731024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).