3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal

C9H16O6S — CID 154516629

IUPAC3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal
SMILESO=CCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H16O6S/c10-2-1-3-16-9-8(14)7(13)6(12)5(4-11)15-9/h2,5-9,11-14H,1,3-4H2
InChIKeyHYANGHUCVMHWOJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.89
Rot. Bonds5

About 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal

3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal (PubChem CID 154516629) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal.

Molecular Properties

Compound Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal
PubChem CID154516629
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal
SMILESO=CCCSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H16O6S/c10-2-1-3-16-9-8(14)7(13)6(12)5(4-11)15-9/h2,5-9,11-14H,1,3-4H2
InChIKeyHYANGHUCVMHWOJ-UHFFFAOYSA-N
XLogP-1.89
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

isopropyl beta-D-thiogalactopyranoside
CID 656894
Octyl beta-D-thioglucopyranoside
CID 656909
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Thiodigalactoside
CID 119138
n-Heptyl beta-D-thioglucoside
CID 656917
Octyl 1-thiohexopyranoside
CID 363418
isopropyl-beta-D-thioglucopyranoside
CID 2802070
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375
(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11426000
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-3,4,5-triol
CID 18646844

Frequently Asked Questions

What is the IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal?
The IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal (CID 154516629) is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal.
What is the SMILES notation for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal?
The canonical SMILES for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal is O=CCCSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal?
The InChIKey is HYANGHUCVMHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c10-2-1-3-16-9-8(14)7(13)6(12)5(4-11)15-9/h2,5-9,11-14H,1,3-4H2.
What are the key properties of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal?
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal has a molecular weight of 252.29 g/mol, XLogP of -1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanal is sourced from PubChem (CID 154516629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).