(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol

C8H15IO3S — CID 163826921

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
SMILESC[C@H](I)CC1S[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15IO3S/c1-4(9)2-5-7(11)8(12)6(3-10)13-5/h4-8,10-12H,2-3H2,1H3/t4-,5?,6+,7-,8+/m0/s1
InChIKeyOAGOZAIIAUBMRS-GRPDIJBLSA-N
MW318.18 g/mol
LogP0.40
Rot. Bonds3

About (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol

(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol (PubChem CID 163826921) has the molecular formula C8H15IO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
PubChem CID163826921
Molecular FormulaC8H15IO3S
Molecular Weight318.18 g/mol
Exact Mass317.98
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
SMILESC[C@H](I)CC1S[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15IO3S/c1-4(9)2-5-7(11)8(12)6(3-10)13-5/h4-8,10-12H,2-3H2,1H3/t4-,5?,6+,7-,8+/m0/s1
InChIKeyOAGOZAIIAUBMRS-GRPDIJBLSA-N
XLogP0.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxythiane-3,4,5-triol
CID 102166355
6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal
CID 57309659
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxypropyl)oxane-3,4,5-triol
CID 25109604
(2R,3S,4S)-4-fluoro-2-(hydroxymethyl)-5-(methoxymethyl)thiolan-3-ol
CID 89349089
(1S,2S,3S,5R,6S,7R)-8-(hydroxymethyl)cyclooctane-1,2,3,4,5,6,7-heptol
CID 25258192
(1S,2R,3R,4S,5R,6S)-5,6-bis(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 25167508
(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol
CID 118119140
(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol
CID 10261988
12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
CID 54489044
2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]-N-[2-[2-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetyl]amino]ethylamino]ethyl]acetamide
CID 69494019
6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
CID 56985329

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol (CID 163826921) is (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol is C[C@H](I)CC1S[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol?
The InChIKey is OAGOZAIIAUBMRS-GRPDIJBLSA-N. The full InChI is InChI=1S/C8H15IO3S/c1-4(9)2-5-7(11)8(12)6(3-10)13-5/h4-8,10-12H,2-3H2,1H3/t4-,5?,6+,7-,8+/m0/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol has a molecular weight of 318.18 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol is sourced from PubChem (CID 163826921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).