(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal

C11H22O4S — CID 139654464

IUPAC(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
SMILESCC(C)(C)CCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-11(2,3)4-5-16-7-9(14)10(15)8(13)6-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyMVDJGNLKPRGVJD-AEJSXWLSSA-N
MW250.36 g/mol
LogP0.44
Rot. Bonds7

About (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal

(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal (PubChem CID 139654464) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
PubChem CID139654464
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
SMILESCC(C)(C)CCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C11H22O4S/c1-11(2,3)4-5-16-7-9(14)10(15)8(13)6-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyMVDJGNLKPRGVJD-AEJSXWLSSA-N
XLogP0.44
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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)-2,3,4-trihydroxy-5-(4-methylpentan-2-ylsulfanyl)pentanal
CID 139654465

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal?
The IUPAC name of (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal (CID 139654464) is (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal?
The canonical SMILES for (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal is CC(C)(C)CCSC[C@@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal?
The InChIKey is MVDJGNLKPRGVJD-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H22O4S/c1-11(2,3)4-5-16-7-9(14)10(15)8(13)6-12/h6,8-10,13-15H,4-5,7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal?
(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal has a molecular weight of 250.36 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 139654464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).