(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol

C9H18O5S — CID 87069861

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
SMILESCC(C)O[C@H]1C(S)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)13-8-7(12)6(11)5(3-10)14-9(8)15/h4-12,15H,3H2,1-2H3/t5-,6+,7+,8-,9?/m1/s1
InChIKeyHMLKLTDJAWMDTF-MBOVONDJSA-N
MW238.31 g/mol
LogP-0.85
Rot. Bonds3

About (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol (PubChem CID 87069861) has the molecular formula C9H18O5S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
PubChem CID87069861
Molecular FormulaC9H18O5S
Molecular Weight238.31 g/mol
Exact Mass238.09
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
SMILESCC(C)O[C@H]1C(S)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H18O5S/c1-4(2)13-8-7(12)6(11)5(3-10)14-9(8)15/h4-12,15H,3H2,1-2H3/t5-,6+,7+,8-,9?/m1/s1
InChIKeyHMLKLTDJAWMDTF-MBOVONDJSA-N
XLogP-0.85
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxy-5-sulfanyloxane-3,4-diol
CID 18711285
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol
CID 20638905
6-(hydroxymethyl)-2,4,5-tri(propan-2-yloxy)oxan-3-ol
CID 159693212
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(2R,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 118580562
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 23397976
(2S,3S,4R,5S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
CID 87274614

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol (CID 87069861) is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol is CC(C)O[C@H]1C(S)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol?
The InChIKey is HMLKLTDJAWMDTF-MBOVONDJSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4(2)13-8-7(12)6(11)5(3-10)14-9(8)15/h4-12,15H,3H2,1-2H3/t5-,6+,7+,8-,9?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol has a molecular weight of 238.31 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol is sourced from PubChem (CID 87069861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).