(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid

C9H18O5S2 — CID 16638221

IUPAC(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H18O5S2/c1-3-15-9(16-4-2)7(12)5(10)6(11)8(13)14/h5-7,9-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+/m0/s1
InChIKeyNTKUIGCNIFXSLW-RRKCRQDMSA-N
MW270.37 g/mol
LogP-0.01
Rot. Bonds8

About (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid

(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid (PubChem CID 16638221) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid.

Molecular Properties

Compound Name(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid
PubChem CID16638221
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H18O5S2/c1-3-15-9(16-4-2)7(12)5(10)6(11)8(13)14/h5-7,9-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+/m0/s1
InChIKeyNTKUIGCNIFXSLW-RRKCRQDMSA-N
XLogP-0.01
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-Carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
CID 164664341
(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 16752702
(2R,3S,4S)-5-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753411
(2R,3S,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753413
2-Hydroxy-2,3-bis(pentylsulfanyl)butanedioic acid
CID 20287378
2-Dodecylsulfanyl-3-hydroxybutanedioic acid
CID 21321536
2-Hydroxy-5-propylsulfanylpentanoic acid
CID 88537858
2,3-Dihydroxy-5-methylsulfanylpentanoate
CID 154603752
2,3-Dihydroxy-5-methylsulfanylpentanoic acid
CID 154603753
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 159817533
(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 160702350
(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 160702351

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid?
The IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid (CID 16638221) is (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid.
What is the SMILES notation for (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid?
The canonical SMILES for (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid is CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid?
The InChIKey is NTKUIGCNIFXSLW-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-3-15-9(16-4-2)7(12)5(10)6(11)8(13)14/h5-7,9-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7+/m0/s1.
What are the key properties of (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid?
(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid has a molecular weight of 270.37 g/mol, XLogP of -0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid is sourced from PubChem (CID 16638221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).