1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone

C12H18OS2 — CID 43222252

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSCC(C)C)c(C)s1
InChIInChI=1S/C12H18OS2/c1-8(2)6-14-7-12(13)11-5-9(3)15-10(11)4/h5,8H,6-7H2,1-4H3
InChIKeyDWRBWTCZKUGKQT-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.94
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 43222252) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID43222252
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSCC(C)C)c(C)s1
InChIInChI=1S/C12H18OS2/c1-8(2)6-14-7-12(13)11-5-9(3)15-10(11)4/h5,8H,6-7H2,1-4H3
InChIKeyDWRBWTCZKUGKQT-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 55021453
1-(2,5-dimethylthiophen-3-yl)-2-[methyl(2-methylpropyl)amino]ethanone
CID 43795704
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
1-(2,5-dimethylthiophen-3-yl)-2-[2-methylpropyl(propan-2-yl)amino]ethanone
CID 54999652
1-(2,5-dimethylthiophen-3-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8952075
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
CID 15761215
1-(2,5-dimethylthiophen-3-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanone
CID 43796779
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
1-(2,5-dimethylthiophen-3-yl)-2-methylbutan-1-one
CID 43161414
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 43222252) is 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone is Cc1cc(C(=O)CSCC(C)C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is DWRBWTCZKUGKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-8(2)6-14-7-12(13)11-5-9(3)15-10(11)4/h5,8H,6-7H2,1-4H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 242.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 43222252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).