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

C9H18O4S — CID 18631732

IUPAC(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
SMILESCC(C)CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYRYSTVYVSOLNOU-YIZRAAEISA-N
MW222.31 g/mol
LogP-0.34
Rot. Bonds7

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

(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal (PubChem CID 18631732) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal.

Molecular Properties

Compound Name(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
PubChem CID18631732
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
SMILESCC(C)CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYRYSTVYVSOLNOU-YIZRAAEISA-N
XLogP-0.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal?
The IUPAC name of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal (CID 18631732) is (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal.
What is the SMILES notation for (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal?
The canonical SMILES for (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal is CC(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-methylpropylsulfanyl)pentanal?
The InChIKey is YRYSTVYVSOLNOU-YIZRAAEISA-N. The full InChI is InChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal?
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal has a molecular weight of 222.31 g/mol, XLogP of -0.34, 7 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-methylpropylsulfanyl)pentanal is sourced from PubChem (CID 18631732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).