3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid

C9H16O6S — CID 22850435

IUPAC3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid
SMILESC[C@@H]1O[C@](S)(CCC(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-4-6(12)7(13)8(14)9(16,15-4)3-2-5(10)11/h4,6-8,12-14,16H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9-/m0/s1
InChIKeyJZLVJKGIJKTRAA-CZDFEVGMSA-N
MW252.29 g/mol
LogP-1.02
Rot. Bonds3

About 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid

3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid (PubChem CID 22850435) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid
PubChem CID22850435
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid
SMILESC[C@@H]1O[C@](S)(CCC(=O)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6S/c1-4-6(12)7(13)8(14)9(16,15-4)3-2-5(10)11/h4,6-8,12-14,16H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9-/m0/s1
InChIKeyJZLVJKGIJKTRAA-CZDFEVGMSA-N
XLogP-1.02
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid (CID 22850435) is 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid is C[C@@H]1O[C@](S)(CCC(=O)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid?
The InChIKey is JZLVJKGIJKTRAA-CZDFEVGMSA-N. The full InChI is InChI=1S/C9H16O6S/c1-4-6(12)7(13)8(14)9(16,15-4)3-2-5(10)11/h4,6-8,12-14,16H,2-3H2,1H3,(H,10,11)/t4-,6-,7+,8+,9-/m0/s1.
What are the key properties of 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid?
3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-sulfanyloxan-2-yl]propanoic acid is sourced from PubChem (CID 22850435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).