(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal

C8H14O5S — CID 135056453

IUPAC(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal
SMILESO=CC[C@H](O)[C@H](O)CSCC(O)C=O
InChIInChI=1S/C8H14O5S/c9-2-1-7(12)8(13)5-14-4-6(11)3-10/h2-3,6-8,11-13H,1,4-5H2/t6?,7-,8+/m0/s1
InChIKeyPFAAAZSRUXNEBR-ZHFSPANRSA-N
MW222.26 g/mol
LogP-1.41
Rot. Bonds8

About (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal

(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal (PubChem CID 135056453) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal
PubChem CID135056453
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal
SMILESO=CC[C@H](O)[C@H](O)CSCC(O)C=O
InChIInChI=1S/C8H14O5S/c9-2-1-7(12)8(13)5-14-4-6(11)3-10/h2-3,6-8,11-13H,1,4-5H2/t6?,7-,8+/m0/s1
InChIKeyPFAAAZSRUXNEBR-ZHFSPANRSA-N
XLogP-1.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-Methyl-5-thio-D-ribose
CID 6419710
5-S-ethyl-5-thioribose
CID 171265
5-Thioxylose
CID 87090529
5-Thio-d-arabinose
CID 88101025
5-(Methylthio) ribose
CID 88438035
5-Thioribose
CID 88471545
(2R,3S,4S)-5-(1-fluoroethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88389584
(2R,3S,4S)-5-(2-fluoroethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88389585
(2R,3S,4S)-5-(difluoromethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88658240
(2R,3S,4S)-5-(fluoromethylsulfanyl)-2,3,4-trihydroxypentanal
CID 88665276
6-S-acetyl-6-thiogalactose
CID 129669299
(3S,4S)-3,4-dihydroxy-5-(2-hydroxyethylsulfanyl)pentanal
CID 135056544

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal?
The IUPAC name of (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal (CID 135056453) is (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal is O=CC[C@H](O)[C@H](O)CSCC(O)C=O.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal?
The InChIKey is PFAAAZSRUXNEBR-ZHFSPANRSA-N. The full InChI is InChI=1S/C8H14O5S/c9-2-1-7(12)8(13)5-14-4-6(11)3-10/h2-3,6-8,11-13H,1,4-5H2/t6?,7-,8+/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal?
(3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal has a molecular weight of 222.26 g/mol, XLogP of -1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-5-(2-hydroxy-3-oxopropyl)sulfanylpentanal is sourced from PubChem (CID 135056453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).