1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone

C12H12OS — CID 169486863

IUPAC1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C#CCS)c1
InChIInChI=1S/C12H12OS/c1-9-5-6-12(10(2)13)8-11(9)4-3-7-14/h5-6,8,14H,7H2,1-2H3
InChIKeyLUGDJFGOCGYKOF-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.48
Rot. Bonds1

About 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone

1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone (PubChem CID 169486863) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
PubChem CID169486863
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C)c(C#CCS)c1
InChIInChI=1S/C12H12OS/c1-9-5-6-12(10(2)13)8-11(9)4-3-7-14/h5-6,8,14H,7H2,1-2H3
InChIKeyLUGDJFGOCGYKOF-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
[5-(5-acetyl-2-methylphenyl)pent-4-ynyl-ethoxyphosphoryl] hypofluorite
CID 142985003
methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
CID 154693389
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
CID 81475776
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
1-[3-amino-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485350
5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane
CID 143134594
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166
1-(4-methyl-3-pent-3-ynylphenyl)ethanone
CID 145350521

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone?
The IUPAC name of 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone (CID 169486863) is 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone is CC(=O)c1ccc(C)c(C#CCS)c1.
What is the InChIKey of 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone?
The InChIKey is LUGDJFGOCGYKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-9-5-6-12(10(2)13)8-11(9)4-3-7-14/h5-6,8,14H,7H2,1-2H3.
What are the key properties of 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone?
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone has a molecular weight of 204.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 169486863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).