methyl 3-hydroxy-5-sulfanylbenzoate

C8H8O3S — CID 21364998

IUPACmethyl 3-hydroxy-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(O)cc(S)c1
InChIInChI=1S/C8H8O3S/c1-11-8(10)5-2-6(9)4-7(12)3-5/h2-4,9,12H,1H3
InChIKeyRLFMOFRJKGKSBJ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.47
Rot. Bonds1

About methyl 3-hydroxy-5-sulfanylbenzoate

methyl 3-hydroxy-5-sulfanylbenzoate (PubChem CID 21364998) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 3-hydroxy-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-sulfanylbenzoate
PubChem CID21364998
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Namemethyl 3-hydroxy-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(O)cc(S)c1
InChIInChI=1S/C8H8O3S/c1-11-8(10)5-2-6(9)4-7(12)3-5/h2-4,9,12H,1H3
InChIKeyRLFMOFRJKGKSBJ-UHFFFAOYSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-sulfanylbenzoate?
The IUPAC name of methyl 3-hydroxy-5-sulfanylbenzoate (CID 21364998) is methyl 3-hydroxy-5-sulfanylbenzoate.
What is the SMILES notation for methyl 3-hydroxy-5-sulfanylbenzoate?
The canonical SMILES for methyl 3-hydroxy-5-sulfanylbenzoate is COC(=O)c1cc(O)cc(S)c1.
What is the InChIKey of methyl 3-hydroxy-5-sulfanylbenzoate?
The InChIKey is RLFMOFRJKGKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-11-8(10)5-2-6(9)4-7(12)3-5/h2-4,9,12H,1H3.
What are the key properties of methyl 3-hydroxy-5-sulfanylbenzoate?
methyl 3-hydroxy-5-sulfanylbenzoate has a molecular weight of 184.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-sulfanylbenzoate is sourced from PubChem (CID 21364998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).