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

C15H20O3S2 — CID 11088267

IUPACethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)CCc2ccccc2)SCCS1
InChIInChI=1S/C15H20O3S2/c1-2-18-14(17)15(19-10-11-20-15)13(16)9-8-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3/t13-/m1/s1
InChIKeyAQQCOMKCTRALKK-CYBMUJFWSA-N
MW312.46 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate (PubChem CID 11088267) has the molecular formula C15H20O3S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
PubChem CID11088267
Molecular FormulaC15H20O3S2
Molecular Weight312.46 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)CCc2ccccc2)SCCS1
InChIInChI=1S/C15H20O3S2/c1-2-18-14(17)15(19-10-11-20-15)13(16)9-8-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3/t13-/m1/s1
InChIKeyAQQCOMKCTRALKK-CYBMUJFWSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
3-Hydroxy-5-phenyl-pentanoic acid methyl ester
CID 15941197
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
2-(Hydroxy(phenyl)methyl)-1,3-dithiane-2-carboxylic acid
CID 379024
ethyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 101035648
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
Ethyl 3-hydroxy-5-phenylpentanoate
CID 11401792
ethyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11651476
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate (CID 11088267) is ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@H](O)CCc2ccccc2)SCCS1.
What is the InChIKey of ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is AQQCOMKCTRALKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20O3S2/c1-2-18-14(17)15(19-10-11-20-15)13(16)9-8-12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 11088267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).