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

C11H22O4S — CID 139654469

IUPAC(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal
SMILESCC(C)CCCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-8(2)4-3-5-16-7-10(14)11(15)9(13)6-12/h6,8-11,13-15H,3-5,7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyBFEYIFHQVNJYQY-AXFHLTTASA-N
MW250.36 g/mol
LogP0.44
Rot. Bonds9

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

(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal (PubChem CID 139654469) 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-(4-methylpentylsulfanyl)pentanal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal
PubChem CID139654469
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal
SMILESCC(C)CCCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-8(2)4-3-5-16-7-10(14)11(15)9(13)6-12/h6,8-11,13-15H,3-5,7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyBFEYIFHQVNJYQY-AXFHLTTASA-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-Methyl-5-thio-D-ribose
CID 6419710
5-S-ethyl-5-thioribose
CID 171265
(2R,3S,4S)-5-(1-fluoroethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88389584
(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal
CID 135056453
(2S,3R,4R)-2,3,4-trihydroxy-5-methylsulfanylpentanal
CID 3036663
2,3,4-Trihydroxy-5-methylsulfanylpentanal
CID 5460328
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
CID 18631732
(2R,3S,4S)-2,3,4-trihydroxy-5-(1-hydroxyethylsulfanyl)pentanal
CID 88389589
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-hydroxyethylsulfanyl)pentanal
CID 88389593
(2R,3S,4S)-2,3,4-trihydroxy-5-propylsulfanylpentanal
CID 88425041
(2R,3S,4S)-2,3,4-trihydroxy-5-(3-methylpentylsulfanyl)pentanal
CID 139654463
(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
CID 139654464

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal?
The IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal (CID 139654469) is (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal.
What is the SMILES notation for (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal?
The canonical SMILES for (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal is CC(C)CCCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal?
The InChIKey is BFEYIFHQVNJYQY-AXFHLTTASA-N. The full InChI is InChI=1S/C11H22O4S/c1-8(2)4-3-5-16-7-10(14)11(15)9(13)6-12/h6,8-11,13-15H,3-5,7H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal?
(2R,3S,4S)-2,3,4-trihydroxy-5-(4-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-(4-methylpentylsulfanyl)pentanal is sourced from PubChem (CID 139654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).