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

C8H8O3S — CID 168916291

IUPAC1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(O)c(O)c1
InChIInChI=1S/C8H8O3S/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,9-10,12H,4H2
InChIKeyRHZJULPUBUPCSS-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.21
Rot. Bonds2

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

1-(3,4-dihydroxyphenyl)-2-sulfanylethanone (PubChem CID 168916291) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
PubChem CID168916291
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(O)c(O)c1
InChIInChI=1S/C8H8O3S/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,9-10,12H,4H2
InChIKeyRHZJULPUBUPCSS-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046
1-(3,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethanone
CID 46881771
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone (CID 168916291) is 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone is O=C(CS)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone?
The InChIKey is RHZJULPUBUPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,9-10,12H,4H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone has a molecular weight of 184.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-sulfanylethanone is sourced from PubChem (CID 168916291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).