(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal

C10H12O2S — CID 100919626

IUPAC(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
SMILESC[C@H](O)[C@H](C=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-8,10,12H,1H3/t8-,10-/m0/s1
InChIKeyKFMRNHHXBUVLEL-WPRPVWTQSA-N
MW196.27 g/mol
LogP1.73
Rot. Bonds4

About (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal

(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal (PubChem CID 100919626) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
PubChem CID100919626
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
SMILESC[C@H](O)[C@H](C=O)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-8,10,12H,1H3/t8-,10-/m0/s1
InChIKeyKFMRNHHXBUVLEL-WPRPVWTQSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919627
(2S,3R)-3-[dimethyl(phenyl)silyl]-5-methyl-2-phenylsulfanylhexanal
CID 10428371
(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2S,3S)-4-diphenylphosphoryl-3-phenylsulfanylbutan-2-ol
CID 10091303
3-hydroxy-4-phenylsulfanylpentanoic acid
CID 142656937
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
CID 11470099
(E)-2-phenylsulfanylhex-4-enal
CID 12764507

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal?
The IUPAC name of (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal (CID 100919626) is (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal?
The canonical SMILES for (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal is C[C@H](O)[C@H](C=O)Sc1ccccc1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal?
The InChIKey is KFMRNHHXBUVLEL-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-8,10,12H,1H3/t8-,10-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal?
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal has a molecular weight of 196.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-phenylsulfanylbutanal is sourced from PubChem (CID 100919626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).