1-[4-(4-sulfanylphenyl)phenyl]ethanone

C14H12OS — CID 12851397

IUPAC1-[4-(4-sulfanylphenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C14H12OS/c1-10(15)11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h2-9,16H,1H3
InChIKeyIMJYUJGLSXCVCL-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.84
Rot. Bonds2

About 1-[4-(4-sulfanylphenyl)phenyl]ethanone

1-[4-(4-sulfanylphenyl)phenyl]ethanone (PubChem CID 12851397) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-[4-(4-sulfanylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-sulfanylphenyl)phenyl]ethanone
PubChem CID12851397
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name1-[4-(4-sulfanylphenyl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C14H12OS/c1-10(15)11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h2-9,16H,1H3
InChIKeyIMJYUJGLSXCVCL-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-(4-sulfanylphenyl)ethanone
CID 21280613
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-(4-acetylphenyl)ethanone;methane
CID 159515104
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917
1-[4-(3,5-dimethylphenyl)phenyl]ethanone
CID 11148810
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
1-[4-[4-(difluoromethyl)phenyl]phenyl]ethanone
CID 22760371

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-sulfanylphenyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-sulfanylphenyl)phenyl]ethanone (CID 12851397) is 1-[4-(4-sulfanylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-sulfanylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-sulfanylphenyl)phenyl]ethanone is CC(=O)c1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 1-[4-(4-sulfanylphenyl)phenyl]ethanone?
The InChIKey is IMJYUJGLSXCVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-10(15)11-2-4-12(5-3-11)13-6-8-14(16)9-7-13/h2-9,16H,1H3.
What are the key properties of 1-[4-(4-sulfanylphenyl)phenyl]ethanone?
1-[4-(4-sulfanylphenyl)phenyl]ethanone has a molecular weight of 228.32 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-sulfanylphenyl)phenyl]ethanone is sourced from PubChem (CID 12851397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).