1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone

C8H12OS2 — CID 154711855

IUPAC1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone
SMILESCSC1=C(C(C)=O)CC(C)S1
InChIInChI=1S/C8H12OS2/c1-5-4-7(6(2)9)8(10-3)11-5/h5H,4H2,1-3H3
InChIKeyGXMBWSXNOSTMGM-UHFFFAOYSA-N
MW188.32 g/mol
LogP2.68
Rot. Bonds2

About 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone

1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone (PubChem CID 154711855) has the molecular formula C8H12OS2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone
PubChem CID154711855
Molecular FormulaC8H12OS2
Molecular Weight188.32 g/mol
Exact Mass188.03
IUPAC Name1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone
SMILESCSC1=C(C(C)=O)CC(C)S1
InChIInChI=1S/C8H12OS2/c1-5-4-7(6(2)9)8(10-3)11-5/h5H,4H2,1-3H3
InChIKeyGXMBWSXNOSTMGM-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(5-methylsulfanylthiophen-2-yl)ethanone
CID 678410
2-methyl-4-(trifluoromethyl)-2,3-dihydrothiophene-5-carboxylic acid
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CID 114237147
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
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CID 536539
1-(2-hydroxy-4-propan-2-ylcyclopenten-1-yl)ethanone
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CID 59930804
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone?
The IUPAC name of 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone (CID 154711855) is 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone?
The canonical SMILES for 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone is CSC1=C(C(C)=O)CC(C)S1.
What is the InChIKey of 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone?
The InChIKey is GXMBWSXNOSTMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS2/c1-5-4-7(6(2)9)8(10-3)11-5/h5H,4H2,1-3H3.
What are the key properties of 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone?
1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone has a molecular weight of 188.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-methylsulfanyl-2,3-dihydrothiophen-4-yl)ethanone is sourced from PubChem (CID 154711855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).