(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal

C11H22O4S — CID 139654472

IUPAC(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal
SMILESCCCC(C)CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-3-4-8(2)6-16-7-10(14)11(15)9(13)5-12/h5,8-11,13-15H,3-4,6-7H2,1-2H3/t8?,9-,10+,11-/m0/s1
InChIKeyFISPCFCBURFWBO-GYIHNLGQSA-N
MW250.36 g/mol
LogP0.44
Rot. Bonds9

About (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal

(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal (PubChem CID 139654472) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal
PubChem CID139654472
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal
SMILESCCCC(C)CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-3-4-8(2)6-16-7-10(14)11(15)9(13)5-12/h5,8-11,13-15H,3-4,6-7H2,1-2H3/t8?,9-,10+,11-/m0/s1
InChIKeyFISPCFCBURFWBO-GYIHNLGQSA-N
XLogP0.44
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.44
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

2,3,4-trihydroxy-5-methylsulfanylpentanal
CID 5460328
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
(2R,3R,4R)-2,3,4-trihydroxy-8-methylnonanal
CID 139665627
ethane;1-ethylsulfanyl-2-methylpentane
CID 143279191
(2R,4R,6R,8R)-2,4,6,8-tetramethylundecanal
CID 10900342
ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
ethanol;propane-1,2,3-triol;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 163871444
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(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
1-hydroxysulfanyl-2-methylpentane
CID 144539311

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal?
The IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal (CID 139654472) is (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal.
What is the SMILES notation for (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal?
The canonical SMILES for (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal is CCCC(C)CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal?
The InChIKey is FISPCFCBURFWBO-GYIHNLGQSA-N. The full InChI is InChI=1S/C11H22O4S/c1-3-4-8(2)6-16-7-10(14)11(15)9(13)5-12/h5,8-11,13-15H,3-4,6-7H2,1-2H3/t8?,9-,10+,11-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal?
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal has a molecular weight of 250.36 g/mol, XLogP of 0.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal is sourced from PubChem (CID 139654472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).