1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone

C10H12O3S — CID 3040867

IUPAC1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C10H12O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,10,12-13H,2H2,1H3
InChIKeyAHYWCKKAFSOVFY-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.29
Rot. Bonds4

About 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone

1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone (PubChem CID 3040867) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone
PubChem CID3040867
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C10H12O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,10,12-13H,2H2,1H3
InChIKeyAHYWCKKAFSOVFY-UHFFFAOYSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone (CID 3040867) is 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone is CCSc1ccc(C(=O)C(O)O)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone?
The InChIKey is AHYWCKKAFSOVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-14-8-5-3-7(4-6-8)9(11)10(12)13/h3-6,10,12-13H,2H2,1H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone?
1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone has a molecular weight of 212.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-2,2-dihydroxyethanone is sourced from PubChem (CID 3040867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).