O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate

C13H16O3S — CID 88976423

IUPACO-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate
SMILESC[C@H]1C[C@@H](OC(=S)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C13H16O3S/c1-9-7-11(12(8-14)15-9)16-13(17)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12+/m0/s1
InChIKeyJNDZQBGTGLPJGJ-MVWJERBFSA-N
MW252.33 g/mol
LogP1.92
Rot. Bonds3

About O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate

O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate (PubChem CID 88976423) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate.

Molecular Properties

Compound NameO-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate
PubChem CID88976423
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC NameO-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate
SMILESC[C@H]1C[C@@H](OC(=S)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C13H16O3S/c1-9-7-11(12(8-14)15-9)16-13(17)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12+/m0/s1
InChIKeyJNDZQBGTGLPJGJ-MVWJERBFSA-N
XLogP1.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
CID 90364561
[(2R,3S,5S)-2-(benzoyloxymethyl)-5-methyloxolan-3-yl] 3,4-dimethylbenzoate
CID 70667366
(3-ethoxy-5-methyloxolan-2-yl)methanol
CID 59687260
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
CID 11119887
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
2-[(2S,3S,5S)-5-methyl-3-phenylmethoxyoxolan-2-yl]acetic acid
CID 23726629
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate?
The IUPAC name of O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate (CID 88976423) is O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate.
What is the SMILES notation for O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate?
The canonical SMILES for O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate is C[C@H]1C[C@@H](OC(=S)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate?
The InChIKey is JNDZQBGTGLPJGJ-MVWJERBFSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9-7-11(12(8-14)15-9)16-13(17)10-5-3-2-4-6-10/h2-6,9,11-12,14H,7-8H2,1H3/t9-,11+,12+/m0/s1.
What are the key properties of O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate?
O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate has a molecular weight of 252.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3R,5S)-2-(hydroxymethyl)-5-methyloxolan-3-yl] benzenecarbothioate is sourced from PubChem (CID 88976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).