methyl 3-acetylsulfanyl-5-hydroxybenzoate

C10H10O4S — CID 58846654

IUPACmethyl 3-acetylsulfanyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(SC(C)=O)c1
InChIInChI=1S/C10H10O4S/c1-6(11)15-9-4-7(10(13)14-2)3-8(12)5-9/h3-5,12H,1-2H3
InChIKeyHLLQCQYTNBWAMC-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.82
Rot. Bonds2

About methyl 3-acetylsulfanyl-5-hydroxybenzoate

methyl 3-acetylsulfanyl-5-hydroxybenzoate (PubChem CID 58846654) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl 3-acetylsulfanyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetylsulfanyl-5-hydroxybenzoate
PubChem CID58846654
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Namemethyl 3-acetylsulfanyl-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)cc(SC(C)=O)c1
InChIInChI=1S/C10H10O4S/c1-6(11)15-9-4-7(10(13)14-2)3-8(12)5-9/h3-5,12H,1-2H3
InChIKeyHLLQCQYTNBWAMC-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluorosulfanyl-5-hydroxybenzoate
CID 155781808
methyl 3-carbonochloridoyl-5-hydroxybenzoate
CID 45081214
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-hydroxy-5-sulfanylbenzoate
CID 21364998
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetylsulfanyl-5-hydroxybenzoate?
The IUPAC name of methyl 3-acetylsulfanyl-5-hydroxybenzoate (CID 58846654) is methyl 3-acetylsulfanyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 3-acetylsulfanyl-5-hydroxybenzoate?
The canonical SMILES for methyl 3-acetylsulfanyl-5-hydroxybenzoate is COC(=O)c1cc(O)cc(SC(C)=O)c1.
What is the InChIKey of methyl 3-acetylsulfanyl-5-hydroxybenzoate?
The InChIKey is HLLQCQYTNBWAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-6(11)15-9-4-7(10(13)14-2)3-8(12)5-9/h3-5,12H,1-2H3.
What are the key properties of methyl 3-acetylsulfanyl-5-hydroxybenzoate?
methyl 3-acetylsulfanyl-5-hydroxybenzoate has a molecular weight of 226.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylsulfanyl-5-hydroxybenzoate is sourced from PubChem (CID 58846654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).