ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate

C15H20O4S — CID 117477690

IUPACethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccc(OC2CCCSC2)cc1
InChIInChI=1S/C15H20O4S/c1-2-18-15(17)14(16)11-5-7-12(8-6-11)19-13-4-3-9-20-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyIPZVJTGPPANQJP-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate

ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate (PubChem CID 117477690) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
PubChem CID117477690
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccc(OC2CCCSC2)cc1
InChIInChI=1S/C15H20O4S/c1-2-18-15(17)14(16)11-5-7-12(8-6-11)19-13-4-3-9-20-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3
InChIKeyIPZVJTGPPANQJP-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate
CID 117424605
methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate
CID 117453854
ethyl 2-(3-cyclopentyloxyphenyl)-2-hydroxyacetate
CID 117415048
4-[4-(thian-3-yloxy)phenyl]butanoic acid
CID 117450374
1-[1-[4-(thian-3-yloxy)phenyl]cyclopropyl]ethanamine
CID 117445027
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
2-(4-cyclopropyloxyphenyl)pentanoic acid
CID 114520015
2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 115005156
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]-2-hydroxyacetate
CID 117420309
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate (CID 117477690) is ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate is CCOC(=O)C(O)c1ccc(OC2CCCSC2)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate?
The InChIKey is IPZVJTGPPANQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-2-18-15(17)14(16)11-5-7-12(8-6-11)19-13-4-3-9-20-10-13/h5-8,13-14,16H,2-4,9-10H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate?
ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate is sourced from PubChem (CID 117477690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).