(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol

C6H12O4S — CID 22815166

IUPAC(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](S)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O4S/c1-2-3(7)4(8)5(9)6(11)10-2/h2-9,11H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySGCGFOOGTWZYCQ-SXUWKVJYSA-N
MW180.22 g/mol
LogP-1.26
Rot. Bonds

About (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol (PubChem CID 22815166) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
PubChem CID22815166
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](S)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O4S/c1-2-3(7)4(8)5(9)6(11)10-2/h2-9,11H,1H3/t2-,3+,4+,5-,6+/m0/s1
InChIKeySGCGFOOGTWZYCQ-SXUWKVJYSA-N
XLogP-1.26
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol (CID 22815166) is (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol is C[C@@H]1O[C@H](S)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol?
The InChIKey is SGCGFOOGTWZYCQ-SXUWKVJYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-3(7)4(8)5(9)6(11)10-2/h2-9,11H,1H3/t2-,3+,4+,5-,6+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol has a molecular weight of 180.22 g/mol, XLogP of -1.26, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 22815166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).