1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one

C8H14OS — CID 12859457

IUPAC1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one
SMILESCC(=O)CSC(C)=C(C)C
InChIInChI=1S/C8H14OS/c1-6(2)8(4)10-5-7(3)9/h5H2,1-4H3
InChIKeyZJIDDGQJGSEKTI-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one

1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one (PubChem CID 12859457) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one
PubChem CID12859457
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one
SMILESCC(=O)CSC(C)=C(C)C
InChIInChI=1S/C8H14OS/c1-6(2)8(4)10-5-7(3)9/h5H2,1-4H3
InChIKeyZJIDDGQJGSEKTI-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxopropyl ethanedithioate
CID 89230036
hexane-2,5-dione
CID 8035
2-(2-oxopropyldisulfanyl)acetyl iodide
CID 88941427
1-[(Z)-3-methyl-1-trimethylsilylbut-1-enyl]sulfanylpropan-2-one
CID 10537460
3-methylbut-2-en-2-yl thiohypofluorite
CID 138655385
1-(2-fluoroethylsulfanyl)propan-2-one
CID 84648281
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
3-oxobutanoic acid
CID 96
Lithium pentane-2,4-dione
CID 86735745
1-ethylsulfanylpropan-2-one;1-ethylsulfinylpropan-2-one
CID 161323393

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one (CID 12859457) is 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one is CC(=O)CSC(C)=C(C)C.
What is the InChIKey of 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one?
The InChIKey is ZJIDDGQJGSEKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-6(2)8(4)10-5-7(3)9/h5H2,1-4H3.
What are the key properties of 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one?
1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one has a molecular weight of 158.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-en-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 12859457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).