acetic acid;1-(4-sulfanylphenyl)ethanone

C10H12O3S — CID 21280613

IUPACacetic acid;1-(4-sulfanylphenyl)ethanone
SMILESCC(=O)O.CC(=O)c1ccc(S)cc1
InChIInChI=1S/C8H8OS.C2H4O2/c1-6(9)7-2-4-8(10)5-3-7;1-2(3)4/h2-5,10H,1H3;1H3,(H,3,4)
InChIKeyMBBMBHUXBZROJA-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.27
Rot. Bonds1

About acetic acid;1-(4-sulfanylphenyl)ethanone

acetic acid;1-(4-sulfanylphenyl)ethanone (PubChem CID 21280613) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is acetic acid;1-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Nameacetic acid;1-(4-sulfanylphenyl)ethanone
PubChem CID21280613
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Nameacetic acid;1-(4-sulfanylphenyl)ethanone
SMILESCC(=O)O.CC(=O)c1ccc(S)cc1
InChIInChI=1S/C8H8OS.C2H4O2/c1-6(9)7-2-4-8(10)5-3-7;1-2(3)4/h2-5,10H,1H3;1H3,(H,3,4)
InChIKeyMBBMBHUXBZROJA-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-sulfanylphenyl)phenyl]ethanone
CID 12851397
1-(4-acetylphenyl)ethanone;methane
CID 159515104
acetic acid;4-methylbenzenethiol
CID 70542625
4-acetyl(11C)benzoic acid
CID 11205952
acetic acid;1-phenylethanone
CID 159392478
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-[4-(4-acetylphenyl)tellanylphenyl]ethanone
CID 15685304
3-(4-sulfanylphenyl)but-3-en-2-one
CID 143392805
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-sulfanylphenyl)ethanone?
The IUPAC name of acetic acid;1-(4-sulfanylphenyl)ethanone (CID 21280613) is acetic acid;1-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for acetic acid;1-(4-sulfanylphenyl)ethanone?
The canonical SMILES for acetic acid;1-(4-sulfanylphenyl)ethanone is CC(=O)O.CC(=O)c1ccc(S)cc1.
What is the InChIKey of acetic acid;1-(4-sulfanylphenyl)ethanone?
The InChIKey is MBBMBHUXBZROJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS.C2H4O2/c1-6(9)7-2-4-8(10)5-3-7;1-2(3)4/h2-5,10H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-sulfanylphenyl)ethanone?
acetic acid;1-(4-sulfanylphenyl)ethanone has a molecular weight of 212.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 21280613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).