1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one

C14H20O2S — CID 82050632

IUPAC1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C)c(C(=O)CCSC(C)C)c1
InChIInChI=1S/C14H20O2S/c1-10(2)17-8-7-14(15)13-9-12(16-4)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyVDKMRILCFKVFDH-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one

1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one (PubChem CID 82050632) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one
PubChem CID82050632
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C)c(C(=O)CCSC(C)C)c1
InChIInChI=1S/C14H20O2S/c1-10(2)17-8-7-14(15)13-9-12(16-4)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyVDKMRILCFKVFDH-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(3-propan-2-ylsulfanylpropanoyl)benzoic acid
CID 82052206
1-(4-methoxy-2,6-dimethylphenyl)-3-propan-2-ylsulfanylpropan-1-one
CID 82053009
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
2-methoxy-1-(5-methoxy-2-methylphenyl)ethanone
CID 19880580
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271
2-[(6-chloropyridazin-3-yl)amino]-1-(5-methoxy-2-methylphenyl)ethanone
CID 58256255
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 105084772
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one (CID 82050632) is 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one is COc1ccc(C)c(C(=O)CCSC(C)C)c1.
What is the InChIKey of 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
The InChIKey is VDKMRILCFKVFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-10(2)17-8-7-14(15)13-9-12(16-4)6-5-11(13)3/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one?
1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methylphenyl)-3-propan-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 82050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).