ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate

C15H20O3S2 — CID 13461152

IUPACethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H](C)c2ccccc2)SCCS1
InChIInChI=1S/C15H20O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyQHEOZACGWJQZET-DGCLKSJQSA-N
MW312.46 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate (PubChem CID 13461152) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate
PubChem CID13461152
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H](C)c2ccccc2)SCCS1
InChIInChI=1S/C15H20O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyQHEOZACGWJQZET-DGCLKSJQSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzeneacetic acid, 4-(1,3-dithiolan-2-yl)-alpha-methyl-
CID 206205
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
methyl 2-[3-fluoro-4-[(Z)-(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
CID 59202219
methyl 2-[3-fluoro-4-[(E)-(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
CID 67264963
Methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
CID 67264965
Methyl 2-(3-fluorophenyl)-2-(3-hydroxybutylsulfanyl)acetate
CID 143856674
3-[3-Fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]-2-methylpropanoic acid
CID 174598364
2-[3-Fluoro-4-[(3-hydroxythiolan-2-yl)methyl]phenyl]propanoic acid
CID 175262242
Tert-butyl 3-hydroxy-2-phenylbutanoate
CID 23372205
methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
CID 10585902
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
CID 10763423
ethyl (3R,4S)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
CID 10890336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate (CID 13461152) is ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@H](O)[C@H](C)c2ccccc2)SCCS1.
What is the InChIKey of ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is QHEOZACGWJQZET-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-1-hydroxy-2-phenylpropyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 13461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).