1-(4-methylthian-4-yl)ethanone

C8H14OS — CID 115012413

IUPAC1-(4-methylthian-4-yl)ethanone
SMILESCC(=O)C1(C)CCSCC1
InChIInChI=1S/C8H14OS/c1-7(9)8(2)3-5-10-6-4-8/h3-6H2,1-2H3
InChIKeyPXUOKHDVLIIGTB-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.11
Rot. Bonds1

About 1-(4-methylthian-4-yl)ethanone

1-(4-methylthian-4-yl)ethanone (PubChem CID 115012413) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-(4-methylthian-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylthian-4-yl)ethanone
PubChem CID115012413
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-(4-methylthian-4-yl)ethanone
SMILESCC(=O)C1(C)CCSCC1
InChIInChI=1S/C8H14OS/c1-7(9)8(2)3-5-10-6-4-8/h3-6H2,1-2H3
InChIKeyPXUOKHDVLIIGTB-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-methylthiane-4-thiol
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methyl 4-hydroxythiane-4-carboxylate
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3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
CID 86196503
ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone
CID 144882234
1-(1-methyl-3-methylidenecyclobutyl)ethanone
CID 20614511
acetic acid;thionane
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthian-4-yl)ethanone?
The IUPAC name of 1-(4-methylthian-4-yl)ethanone (CID 115012413) is 1-(4-methylthian-4-yl)ethanone.
What is the SMILES notation for 1-(4-methylthian-4-yl)ethanone?
The canonical SMILES for 1-(4-methylthian-4-yl)ethanone is CC(=O)C1(C)CCSCC1.
What is the InChIKey of 1-(4-methylthian-4-yl)ethanone?
The InChIKey is PXUOKHDVLIIGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-7(9)8(2)3-5-10-6-4-8/h3-6H2,1-2H3.
What are the key properties of 1-(4-methylthian-4-yl)ethanone?
1-(4-methylthian-4-yl)ethanone has a molecular weight of 158.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthian-4-yl)ethanone is sourced from PubChem (CID 115012413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).