4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C9H16O6S — CID 101347694

IUPAC4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESO=C(O)CCCSC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6S/c10-6(11)2-1-3-16-4-5-7(12)8(13)9(14)15-5/h5,7-9,12-14H,1-4H2,(H,10,11)/t5-,7-,8-,9?/m1/s1
InChIKeyPOUFWSWUVPDDSF-HDPJAJKNSA-N
MW252.29 g/mol
LogP-0.98
Rot. Bonds6

About 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 101347694) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID101347694
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESO=C(O)CCCSC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6S/c10-6(11)2-1-3-16-4-5-7(12)8(13)9(14)15-5/h5,7-9,12-14H,1-4H2,(H,10,11)/t5-,7-,8-,9?/m1/s1
InChIKeyPOUFWSWUVPDDSF-HDPJAJKNSA-N
XLogP-0.98
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
[(2R,3R)-2-acetylsulfanyl-3-fluoro-3-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 117681371
GlyTouCan:G99196BG
CID 57859680
(2S)-3-[(5-hydroxyoxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 68092087
3-[(3,4,5,6-Tetrahydroxyoxan-2-yl)methylsulfanyl]propanoic acid
CID 68236113
[(2S,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] acetate
CID 69969482
GlyTouCan:G31320NI
CID 71171283
4-[(3,4-Dihydroxy-5-methyloxolan-2-yl)methylsulfanyl]butanoic acid
CID 123285982
3-[[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 169606176
[(2S,3S,4S,5S)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-hydroxyoxolan-3-yl] acetate
CID 11243297
S-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl] ethanethioate
CID 11368037

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 101347694) is 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is O=C(O)CCCSC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is POUFWSWUVPDDSF-HDPJAJKNSA-N. The full InChI is InChI=1S/C9H16O6S/c10-6(11)2-1-3-16-4-5-7(12)8(13)9(14)15-5/h5,7-9,12-14H,1-4H2,(H,10,11)/t5-,7-,8-,9?/m1/s1.
What are the key properties of 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 252.29 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 101347694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).