4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid

C10H18O5S — CID 123285982

IUPAC4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
SMILESCC1OC(CSCCCC(=O)O)C(O)C1O
InChIInChI=1S/C10H18O5S/c1-6-9(13)10(14)7(15-6)5-16-4-2-3-8(11)12/h6-7,9-10,13-14H,2-5H2,1H3,(H,11,12)
InChIKeyYLWKGCVWHZNQED-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.09
Rot. Bonds6

About 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid

4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid (PubChem CID 123285982) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
PubChem CID123285982
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
SMILESCC1OC(CSCCCC(=O)O)C(O)C1O
InChIInChI=1S/C10H18O5S/c1-6-9(13)10(14)7(15-6)5-16-4-2-3-8(11)12/h6-7,9-10,13-14H,2-5H2,1H3,(H,11,12)
InChIKeyYLWKGCVWHZNQED-UHFFFAOYSA-N
XLogP0.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butanoic acid, 2-hydroxy-4-(methylthio)-, hexyl ester
CID 10014278
2,3-Dihydroxypropyl 3-(hexylthio)propionate
CID 5362571
[(2S,3S,4R,5S,6R)-5-acetyloxy-6-ethylsulfanyl-4-hydroxy-2-methyloxan-3-yl] acetate
CID 11044542
[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
CID 91141452
[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 91522681
S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate
CID 102012808
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
ethyl 3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734029
ethyl 3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734034
ethyl 3-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734036
ethyl 3,4,6-tri-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734038
ethyl 3,6-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734042

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid (CID 123285982) is 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid is CC1OC(CSCCCC(=O)O)C(O)C1O.
What is the InChIKey of 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid?
The InChIKey is YLWKGCVWHZNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-6-9(13)10(14)7(15-6)5-16-4-2-3-8(11)12/h6-7,9-10,13-14H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid?
4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 123285982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).