[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate

C12H14O3S — CID 163488154

IUPAC[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
SMILESC[C@H]1CO[C@@H](COC(=O)c2ccccc2)S1
InChIInChI=1S/C12H14O3S/c1-9-7-14-11(16-9)8-15-12(13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyCKHVYLGCPNKIMD-GXSJLCMTSA-N
MW238.31 g/mol
LogP2.32
Rot. Bonds3

About [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate

[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate (PubChem CID 163488154) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
PubChem CID163488154
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
SMILESC[C@H]1CO[C@@H](COC(=O)c2ccccc2)S1
InChIInChI=1S/C12H14O3S/c1-9-7-14-11(16-9)8-15-12(13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyCKHVYLGCPNKIMD-GXSJLCMTSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
[4-(4-benzamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68717115
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
CID 22960900
CID 22960900
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
CID 131847754
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 10859362
[(2S,4R)-4-hydroxy-3-methylideneoxolan-2-yl]methyl benzoate
CID 15405120
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate (CID 163488154) is [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate is C[C@H]1CO[C@@H](COC(=O)c2ccccc2)S1.
What is the InChIKey of [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate?
The InChIKey is CKHVYLGCPNKIMD-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9-7-14-11(16-9)8-15-12(13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate?
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate has a molecular weight of 238.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate is sourced from PubChem (CID 163488154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).