(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal

C6H10F2O4S — CID 88658240

IUPAC(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSC(F)F
InChIInChI=1S/C6H10F2O4S/c7-6(8)13-2-4(11)5(12)3(10)1-9/h1,3-6,10-12H,2H2/t3-,4+,5-/m0/s1
InChIKeyZCJNDMOCEDWFSL-LMVFSUKVSA-N
MW216.20 g/mol
LogP-0.78
Rot. Bonds6

About (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal

(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal (PubChem CID 88658240) has the molecular formula C6H10F2O4S and a molecular weight of 216.20 g/mol. Its IUPAC name is (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal
PubChem CID88658240
Molecular FormulaC6H10F2O4S
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSC(F)F
InChIInChI=1S/C6H10F2O4S/c7-6(8)13-2-4(11)5(12)3(10)1-9/h1,3-6,10-12H,2H2/t3-,4+,5-/m0/s1
InChIKeyZCJNDMOCEDWFSL-LMVFSUKVSA-N
XLogP-0.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The IUPAC name of (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal (CID 88658240) is (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The canonical SMILES for (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal is O=C[C@H](O)[C@H](O)[C@H](O)CSC(F)F.
What is the InChIKey of (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The InChIKey is ZCJNDMOCEDWFSL-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H10F2O4S/c7-6(8)13-2-4(11)5(12)3(10)1-9/h1,3-6,10-12H,2H2/t3-,4+,5-/m0/s1.
What are the key properties of (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal has a molecular weight of 216.20 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 88658240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).