(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal

C13H28O7S — CID 162131152

IUPAC(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal
SMILESCCSC(C)[C@H](O)[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H18O3S.C5H10O4/c1-4-12-6(3)8(11)7(10)5(2)9;1-3(7)5(9)4(8)2-6/h5-11H,4H2,1-3H3;2-5,7-9H,1H3/t5-,6?,7-,8-;3-,4-,5-/m00/s1
InChIKeyZIRHYRMUANIPKD-GMUWCGBRSA-N
MW328.43 g/mol
LogP-1.48
Rot. Bonds8

About (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal

(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal (PubChem CID 162131152) has the molecular formula C13H28O7S and a molecular weight of 328.43 g/mol. Its IUPAC name is (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal
PubChem CID162131152
Molecular FormulaC13H28O7S
Molecular Weight328.43 g/mol
Exact Mass328.16
IUPAC Name(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal
SMILESCCSC(C)[C@H](O)[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H18O3S.C5H10O4/c1-4-12-6(3)8(11)7(10)5(2)9;1-3(7)5(9)4(8)2-6/h5-11H,4H2,1-3H3;2-5,7-9H,1H3/t5-,6?,7-,8-;3-,4-,5-/m00/s1
InChIKeyZIRHYRMUANIPKD-GMUWCGBRSA-N
XLogP-1.48
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal with MolForge

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Related Compounds

S-Methyl-5-thio-D-ribose
CID 6419710
5-S-ethyl-5-thioribose
CID 171265
5-Thio-l-fucose
CID 87279027
5-(Methylthio) ribose
CID 88438035
2-S-ethyl-2-thio-d-glucose
CID 129653074
(2R,3S,4S)-5-(1-fluoroethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88389584
(2R,3S,4S)-5-(2-fluoroethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88389585
(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88665276
6-Deoxy-5-thio-d-glucose
CID 129668982
6-S-acetyl-6-thiogalactose
CID 129669299
6-Deoxy-5-thiomannose
CID 129682979
(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal
CID 135056453

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The IUPAC name of (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal (CID 162131152) is (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The canonical SMILES for (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal is CCSC(C)[C@H](O)[C@@H](O)[C@H](C)O.C[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The InChIKey is ZIRHYRMUANIPKD-GMUWCGBRSA-N. The full InChI is InChI=1S/C8H18O3S.C5H10O4/c1-4-12-6(3)8(11)7(10)5(2)9;1-3(7)5(9)4(8)2-6/h5-11H,4H2,1-3H3;2-5,7-9H,1H3/t5-,6?,7-,8-;3-,4-,5-/m00/s1.
What are the key properties of (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal has a molecular weight of 328.43 g/mol, XLogP of -1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 162131152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).