(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol

C6H12O4S — CID 130917803

IUPAC(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESCOC1O[C@@H](CS)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O4S/c1-9-6-5(8)4(7)3(2-11)10-6/h3-8,11H,2H2,1H3/t3-,4-,5+,6?/m0/s1
InChIKeyKJBRMBWIBYUMPS-NSHGFSBMSA-N
MW180.22 g/mol
LogP-0.99
Rot. Bonds2

About (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol

(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol (PubChem CID 130917803) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
PubChem CID130917803
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol
SMILESCOC1O[C@@H](CS)[C@H](O)[C@H]1O
InChIInChI=1S/C6H12O4S/c1-9-6-5(8)4(7)3(2-11)10-6/h3-8,11H,2H2,1H3/t3-,4-,5+,6?/m0/s1
InChIKeyKJBRMBWIBYUMPS-NSHGFSBMSA-N
XLogP-0.99
TPSA58.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-methoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 144721467
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(3S,6S)-2-(sulfanylmethyl)-6-[(2S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 163757656
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2S,3S,6R)-2-(sulfanylmethyl)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 176639100
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol (CID 130917803) is (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol is COC1O[C@@H](CS)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol?
The InChIKey is KJBRMBWIBYUMPS-NSHGFSBMSA-N. The full InChI is InChI=1S/C6H12O4S/c1-9-6-5(8)4(7)3(2-11)10-6/h3-8,11H,2H2,1H3/t3-,4-,5+,6?/m0/s1.
What are the key properties of (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol?
(3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol has a molecular weight of 180.22 g/mol, XLogP of -0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-methoxy-5-(sulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 130917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).