5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde

C10H11FO4S — CID 170820148

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CS)cc(F)c1O
InChIInChI=1S/C10H11FO4S/c11-7-2-5(10(15)8(13)4-16)1-6(3-12)9(7)14/h1-3,8,10,13-16H,4H2
InChIKeyOYUVFOAGPRMKEL-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.67
Rot. Bonds4

About 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde

5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 170820148) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde
PubChem CID170820148
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CS)cc(F)c1O
InChIInChI=1S/C10H11FO4S/c11-7-2-5(10(15)8(13)4-16)1-6(3-12)9(7)14/h1-3,8,10,13-16H,4H2
InChIKeyOYUVFOAGPRMKEL-UHFFFAOYSA-N
XLogP0.67
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde (CID 170820148) is 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde is O=Cc1cc(C(O)C(O)CS)cc(F)c1O.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is OYUVFOAGPRMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c11-7-2-5(10(15)8(13)4-16)1-6(3-12)9(7)14/h1-3,8,10,13-16H,4H2.
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde?
5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 246.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 170820148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).