1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone

C14H12O3S — CID 43218398

IUPAC1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12O3S/c15-12-7-6-10(8-13(12)16)14(17)9-18-11-4-2-1-3-5-11/h1-8,15-16H,9H2
InChIKeyDGKAVBVRUVUCED-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.07
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone

1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone (PubChem CID 43218398) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
PubChem CID43218398
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H12O3S/c15-12-7-6-10(8-13(12)16)14(17)9-18-11-4-2-1-3-5-11/h1-8,15-16H,9H2
InChIKeyDGKAVBVRUVUCED-UHFFFAOYSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801511
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
2-phenylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050707
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanone
CID 65142436
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1-(3,4-dihydroxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylethanone
CID 35501587
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 43218405
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
CID 63381744
1-[3-(2-methylpropyl)phenyl]-2-phenylsulfanylethanone
CID 116543260

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone (CID 43218398) is 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone is O=C(CSc1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone?
The InChIKey is DGKAVBVRUVUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-12-7-6-10(8-13(12)16)14(17)9-18-11-4-2-1-3-5-11/h1-8,15-16H,9H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone has a molecular weight of 260.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone is sourced from PubChem (CID 43218398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).