2,3,4-trihydroxy-5-methylsulfanylpentanal

C6H12O4S — CID 5460328

IUPAC2,3,4-trihydroxy-5-methylsulfanylpentanal
SMILESCSCC(O)C(O)C(O)C=O
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3
InChIKeyACWASDPGAVYCNI-UHFFFAOYSA-N
MW180.22 g/mol
LogP-1.37
Rot. Bonds5

About 2,3,4-trihydroxy-5-methylsulfanylpentanal

2,3,4-trihydroxy-5-methylsulfanylpentanal (PubChem CID 5460328) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2,3,4-trihydroxy-5-methylsulfanylpentanal.

Molecular Properties

Compound Name2,3,4-trihydroxy-5-methylsulfanylpentanal
PubChem CID5460328
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2,3,4-trihydroxy-5-methylsulfanylpentanal
SMILESCSCC(O)C(O)C(O)C=O
InChIInChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3
InChIKeyACWASDPGAVYCNI-UHFFFAOYSA-N
XLogP-1.37
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal
CID 139654472
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
(2R,3R,4R,5S)-5-deuterio-2,3,4,5-tetrahydroxypentanal
CID 172794038
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-5-methylsulfanylpentanal?
The IUPAC name of 2,3,4-trihydroxy-5-methylsulfanylpentanal (CID 5460328) is 2,3,4-trihydroxy-5-methylsulfanylpentanal.
What is the SMILES notation for 2,3,4-trihydroxy-5-methylsulfanylpentanal?
The canonical SMILES for 2,3,4-trihydroxy-5-methylsulfanylpentanal is CSCC(O)C(O)C(O)C=O.
What is the InChIKey of 2,3,4-trihydroxy-5-methylsulfanylpentanal?
The InChIKey is ACWASDPGAVYCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3.
What are the key properties of 2,3,4-trihydroxy-5-methylsulfanylpentanal?
2,3,4-trihydroxy-5-methylsulfanylpentanal has a molecular weight of 180.22 g/mol, XLogP of -1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-5-methylsulfanylpentanal is sourced from PubChem (CID 5460328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).