[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate

C19H20O3S — CID 144905520

IUPAC[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@H](OCc2ccccc2)CS1)c1ccccc1
InChIInChI=1S/C19H20O3S/c20-19(16-9-5-2-6-10-16)22-13-18-11-17(14-23-18)21-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18+/m0/s1
InChIKeyRIBNJLCYIWWHHP-ZWKOTPCHSA-N
MW328.43 g/mol
LogP3.93
Rot. Bonds6

About [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate

[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate (PubChem CID 144905520) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
PubChem CID144905520
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1C[C@H](OCc2ccccc2)CS1)c1ccccc1
InChIInChI=1S/C19H20O3S/c20-19(16-9-5-2-6-10-16)22-13-18-11-17(14-23-18)21-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18+/m0/s1
InChIKeyRIBNJLCYIWWHHP-ZWKOTPCHSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905484
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
benzyl benzoate
CID 2345
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865
[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101424320
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
[(2R,3R,4R)-4-fluoro-5-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 129152365
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate (CID 144905520) is [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate is O=C(OC[C@H]1C[C@H](OCc2ccccc2)CS1)c1ccccc1.
What is the InChIKey of [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate?
The InChIKey is RIBNJLCYIWWHHP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20O3S/c20-19(16-9-5-2-6-10-16)22-13-18-11-17(14-23-18)21-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-,18+/m0/s1.
What are the key properties of [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate?
[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate has a molecular weight of 328.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 144905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).