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

C9H18O4S — CID 54107645

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol
SMILESCC(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1S
InChIInChI=1S/C9H18O4S/c1-4(2)8-9(14)7(12)6(11)5(3-10)13-8/h4-12,14H,3H2,1-2H3/t5-,6+,7+,8?,9-/m1/s1
InChIKeyUBGCLMNUTVPXCI-SVBMCEDBSA-N
MW222.31 g/mol
LogP-0.58
Rot. Bonds2

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

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol (PubChem CID 54107645) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol
PubChem CID54107645
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol
SMILESCC(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1S
InChIInChI=1S/C9H18O4S/c1-4(2)8-9(14)7(12)6(11)5(3-10)13-8/h4-12,14H,3H2,1-2H3/t5-,6+,7+,8?,9-/m1/s1
InChIKeyUBGCLMNUTVPXCI-SVBMCEDBSA-N
XLogP-0.58
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.58
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 (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol (CID 54107645) is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol is CC(C)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1S.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol?
The InChIKey is UBGCLMNUTVPXCI-SVBMCEDBSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4(2)8-9(14)7(12)6(11)5(3-10)13-8/h4-12,14H,3H2,1-2H3/t5-,6+,7+,8?,9-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol has a molecular weight of 222.31 g/mol, XLogP of -0.58, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yl-5-sulfanyloxane-3,4-diol is sourced from PubChem (CID 54107645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).