2,3-dihydroxypropanethioyl 4-hydroxybenzoate

C10H10O5S — CID 175446676

IUPAC2,3-dihydroxypropanethioyl 4-hydroxybenzoate
SMILESO=C(OC(=S)C(O)CO)c1ccc(O)cc1
InChIInChI=1S/C10H10O5S/c11-5-8(13)10(16)15-9(14)6-1-3-7(12)4-2-6/h1-4,8,11-13H,5H2
InChIKeyHXGAQERGHFBLBD-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.23
Rot. Bonds3

About 2,3-dihydroxypropanethioyl 4-hydroxybenzoate

2,3-dihydroxypropanethioyl 4-hydroxybenzoate (PubChem CID 175446676) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 2,3-dihydroxypropanethioyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropanethioyl 4-hydroxybenzoate
PubChem CID175446676
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name2,3-dihydroxypropanethioyl 4-hydroxybenzoate
SMILESO=C(OC(=S)C(O)CO)c1ccc(O)cc1
InChIInChI=1S/C10H10O5S/c11-5-8(13)10(16)15-9(14)6-1-3-7(12)4-2-6/h1-4,8,11-13H,5H2
InChIKeyHXGAQERGHFBLBD-UHFFFAOYSA-N
XLogP0.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanethioyl 4-hydroxybenzoate?
The IUPAC name of 2,3-dihydroxypropanethioyl 4-hydroxybenzoate (CID 175446676) is 2,3-dihydroxypropanethioyl 4-hydroxybenzoate.
What is the SMILES notation for 2,3-dihydroxypropanethioyl 4-hydroxybenzoate?
The canonical SMILES for 2,3-dihydroxypropanethioyl 4-hydroxybenzoate is O=C(OC(=S)C(O)CO)c1ccc(O)cc1.
What is the InChIKey of 2,3-dihydroxypropanethioyl 4-hydroxybenzoate?
The InChIKey is HXGAQERGHFBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c11-5-8(13)10(16)15-9(14)6-1-3-7(12)4-2-6/h1-4,8,11-13H,5H2.
What are the key properties of 2,3-dihydroxypropanethioyl 4-hydroxybenzoate?
2,3-dihydroxypropanethioyl 4-hydroxybenzoate has a molecular weight of 242.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanethioyl 4-hydroxybenzoate is sourced from PubChem (CID 175446676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).