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

C6H11FO4S — CID 88665276

IUPAC(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSCF
InChIInChI=1S/C6H11FO4S/c7-3-12-2-5(10)6(11)4(9)1-8/h1,4-6,9-11H,2-3H2/t4-,5+,6-/m0/s1
InChIKeyHTOMZJOQZCTARW-JKUQZMGJSA-N
MW198.21 g/mol
LogP-1.07
Rot. Bonds6

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

(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal (PubChem CID 88665276) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal
PubChem CID88665276
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal
SMILESO=C[C@H](O)[C@H](O)[C@H](O)CSCF
InChIInChI=1S/C6H11FO4S/c7-3-12-2-5(10)6(11)4(9)1-8/h1,4-6,9-11H,2-3H2/t4-,5+,6-/m0/s1
InChIKeyHTOMZJOQZCTARW-JKUQZMGJSA-N
XLogP-1.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-1.07
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-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The IUPAC name of (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal (CID 88665276) is (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The canonical SMILES for (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal is O=C[C@H](O)[C@H](O)[C@H](O)CSCF.
What is the InChIKey of (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
The InChIKey is HTOMZJOQZCTARW-JKUQZMGJSA-N. The full InChI is InChI=1S/C6H11FO4S/c7-3-12-2-5(10)6(11)4(9)1-8/h1,4-6,9-11H,2-3H2/t4-,5+,6-/m0/s1.
What are the key properties of (2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal?
(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal has a molecular weight of 198.21 g/mol, XLogP of -1.07, 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-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 88665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).