(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol

C6H12O4S — CID 59148201

IUPAC(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol
SMILESC[C@]1(O)C(O)S[C@H](CO)[C@H]1O
InChIInChI=1S/C6H12O4S/c1-6(10)4(8)3(2-7)11-5(6)9/h3-5,7-10H,2H2,1H3/t3-,4-,5?,6-/m1/s1
InChIKeyNZTSUHXMKVSKIM-DUVQVXGLSA-N
MW180.22 g/mol
LogP-1.48
Rot. Bonds1

About (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol

(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol (PubChem CID 59148201) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol
PubChem CID59148201
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol
SMILESC[C@]1(O)C(O)S[C@H](CO)[C@H]1O
InChIInChI=1S/C6H12O4S/c1-6(10)4(8)3(2-7)11-5(6)9/h3-5,7-10H,2H2,1H3/t3-,4-,5?,6-/m1/s1
InChIKeyNZTSUHXMKVSKIM-DUVQVXGLSA-N
XLogP-1.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol?
The IUPAC name of (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol (CID 59148201) is (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol is C[C@]1(O)C(O)S[C@H](CO)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol?
The InChIKey is NZTSUHXMKVSKIM-DUVQVXGLSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(10)4(8)3(2-7)11-5(6)9/h3-5,7-10H,2H2,1H3/t3-,4-,5?,6-/m1/s1.
What are the key properties of (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol?
(3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol has a molecular weight of 180.22 g/mol, XLogP of -1.48, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(hydroxymethyl)-3-methylthiolane-2,3,4-triol is sourced from PubChem (CID 59148201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).