1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone

C16H24O2S — CID 82052022

IUPAC1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
SMILESCc1ccc(OCC(C)C)c(C(=O)CSC(C)C)c1
InChIInChI=1S/C16H24O2S/c1-11(2)9-18-16-7-6-13(5)8-14(16)15(17)10-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyDFTXULUVFIECOJ-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.35
Rot. Bonds7

About 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone

1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone (PubChem CID 82052022) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
PubChem CID82052022
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone
SMILESCc1ccc(OCC(C)C)c(C(=O)CSC(C)C)c1
InChIInChI=1S/C16H24O2S/c1-11(2)9-18-16-7-6-13(5)8-14(16)15(17)10-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKeyDFTXULUVFIECOJ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831
5-methyl-2-(2-methylpropoxy)benzenecarbothioamide
CID 107929464
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
2-[5-methyl-2-(2-methylpropoxy)phenyl]acetic acid
CID 39103888
1-(4-ethoxy-2,3-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 82053698
1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-propylsulfanylethanone
CID 82051274
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
2-ethoxy-5-(2-propan-2-ylsulfanylacetyl)benzoic acid
CID 82052368
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone (CID 82052022) is 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone is Cc1ccc(OCC(C)C)c(C(=O)CSC(C)C)c1.
What is the InChIKey of 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone?
The InChIKey is DFTXULUVFIECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-11(2)9-18-16-7-6-13(5)8-14(16)15(17)10-19-12(3)4/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone?
1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone has a molecular weight of 280.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(2-methylpropoxy)phenyl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 82052022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).