(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate

C6H12O6S — CID 139765376

IUPAC(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(O)(S)C(O)CO
InChIInChI=1S/C6H12O6S/c1-3(8)5(10)12-6(11,13)4(9)2-7/h3-4,7-9,11,13H,2H2,1H3
InChIKeyCBIUPCNKKGSQIA-UHFFFAOYSA-N
MW212.22 g/mol
LogP-2.16
Rot. Bonds4

About (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate

(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate (PubChem CID 139765376) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate
PubChem CID139765376
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(O)(S)C(O)CO
InChIInChI=1S/C6H12O6S/c1-3(8)5(10)12-6(11,13)4(9)2-7/h3-4,7-9,11,13H,2H2,1H3
InChIKeyCBIUPCNKKGSQIA-UHFFFAOYSA-N
XLogP-2.16
TPSA107.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate?
The IUPAC name of (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate (CID 139765376) is (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate.
What is the SMILES notation for (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate?
The canonical SMILES for (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate is CC(O)C(=O)OC(O)(S)C(O)CO.
What is the InChIKey of (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate?
The InChIKey is CBIUPCNKKGSQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S/c1-3(8)5(10)12-6(11,13)4(9)2-7/h3-4,7-9,11,13H,2H2,1H3.
What are the key properties of (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate?
(1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate has a molecular weight of 212.22 g/mol, XLogP of -2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trihydroxy-1-sulfanylpropyl) 2-hydroxypropanoate is sourced from PubChem (CID 139765376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).