4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde

C10H10F2O3S — CID 79671691

IUPAC4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H10F2O3S/c11-8-1-6(3-13)2-9(12)10(8)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2
InChIKeyYBHDJQQAXGSBCV-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.22
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde

4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde (PubChem CID 79671691) has the molecular formula C10H10F2O3S and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde
PubChem CID79671691
Molecular FormulaC10H10F2O3S
Molecular Weight248.25 g/mol
Exact Mass248.03
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(SCC(O)CO)c(F)c1
InChIInChI=1S/C10H10F2O3S/c11-8-1-6(3-13)2-9(12)10(8)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2
InChIKeyYBHDJQQAXGSBCV-UHFFFAOYSA-N
XLogP1.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde (CID 79671691) is 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(SCC(O)CO)c(F)c1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde?
The InChIKey is YBHDJQQAXGSBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3S/c11-8-1-6(3-13)2-9(12)10(8)16-5-7(15)4-14/h1-3,7,14-15H,4-5H2.
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde?
4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde has a molecular weight of 248.25 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 79671691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).