1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one

C13H18O2S — CID 19772543

IUPAC1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1SC(C)C
InChIInChI=1S/C13H18O2S/c1-9(2)16-13-6-5-11(7-10(3)14)8-12(13)15-4/h5-6,8-9H,7H2,1-4H3
InChIKeyIPCPGUJBCMRBEK-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.33
Rot. Bonds5

About 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one

1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one (PubChem CID 19772543) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one
PubChem CID19772543
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)ccc1SC(C)C
InChIInChI=1S/C13H18O2S/c1-9(2)16-13-6-5-11(7-10(3)14)8-12(13)15-4/h5-6,8-9H,7H2,1-4H3
InChIKeyIPCPGUJBCMRBEK-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
2-methoxy-4-(2-oxopropyl)benzenesulfonamide
CID 163498161
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
1-[4-(3-bromopropoxy)-3-methoxyphenyl]propan-2-one
CID 57102976
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
CID 112546203
2-methoxy-5-(2-oxopropyl)benzenesulfonyl chloride
CID 13106258
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
1-methoxy-4-(2-oxopropyl)-2-(sulfinoamino)benzene
CID 22020329
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one (CID 19772543) is 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one is COc1cc(CC(C)=O)ccc1SC(C)C.
What is the InChIKey of 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one?
The InChIKey is IPCPGUJBCMRBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)16-13-6-5-11(7-10(3)14)8-12(13)15-4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one?
1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one has a molecular weight of 238.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-propan-2-ylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 19772543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).