(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol

C11H13IO4S — CID 46875291

IUPAC(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
SMILESOC1O[C@H](CSc2ccc(I)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13IO4S/c12-6-1-3-7(4-2-6)17-5-8-9(13)10(14)11(15)16-8/h1-4,8-11,13-15H,5H2/t8-,9-,10-,11?/m1/s1
InChIKeyCUCAMVFOUAOMBK-QHPFDFDXSA-N
MW368.19 g/mol
LogP0.82
Rot. Bonds3

About (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol

(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol (PubChem CID 46875291) has the molecular formula C11H13IO4S and a molecular weight of 368.19 g/mol. Its IUPAC name is (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
PubChem CID46875291
Molecular FormulaC11H13IO4S
Molecular Weight368.19 g/mol
Exact Mass367.96
IUPAC Name(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
SMILESOC1O[C@H](CSc2ccc(I)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13IO4S/c12-6-1-3-7(4-2-6)17-5-8-9(13)10(14)11(15)16-8/h1-4,8-11,13-15H,5H2/t8-,9-,10-,11?/m1/s1
InChIKeyCUCAMVFOUAOMBK-QHPFDFDXSA-N
XLogP0.82
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol (CID 46875291) is (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol is OC1O[C@H](CSc2ccc(I)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol?
The InChIKey is CUCAMVFOUAOMBK-QHPFDFDXSA-N. The full InChI is InChI=1S/C11H13IO4S/c12-6-1-3-7(4-2-6)17-5-8-9(13)10(14)11(15)16-8/h1-4,8-11,13-15H,5H2/t8-,9-,10-,11?/m1/s1.
What are the key properties of (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol?
(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol has a molecular weight of 368.19 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 46875291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).