methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate

C13H16O4S — CID 117424605

IUPACmethyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(OC2CCSC2)cc1
InChIInChI=1S/C13H16O4S/c1-16-13(15)12(14)9-2-4-10(5-3-9)17-11-6-7-18-8-11/h2-5,11-12,14H,6-8H2,1H3
InChIKeyWVYVQHUSIXCKPW-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate

methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate (PubChem CID 117424605) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate
PubChem CID117424605
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate
SMILESCOC(=O)C(O)c1ccc(OC2CCSC2)cc1
InChIInChI=1S/C13H16O4S/c1-16-13(15)12(14)9-2-4-10(5-3-9)17-11-6-7-18-8-11/h2-5,11-12,14H,6-8H2,1H3
InChIKeyWVYVQHUSIXCKPW-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-{4-hydroxy-2-oxo-3-[(2-phenylethyl)sulfanyl]-2H-pyran-6-yl}phenoxy)acetic acid
CID 54681177
4-Methoxymandelic acid
CID 112056
2-[4-(2-Hydroxy-3-methylbut-3-enoxy)phenyl]acetic acid
CID 45359163
Stachyline B
CID 50993977
(2S)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951706
Methyl (2R)-2-(4-methoxyphenyl)-2-hydroxyethanoate
CID 12668020
2-Hydroxy-2-(4-phenoxyphenyl)acetic acid
CID 23345994
(2S)-2-ethoxy-3-[4-(2-hydroxyethoxy)phenyl]propanoic acid
CID 44389666
Stachyline D
CID 50993979
Methyl 2-hydroxy-2-(4-methoxyphenyl)acetate
CID 523496
2-Methoxy-2-(4-methoxyphenyl)acetic acid
CID 14813824
2-[4-(3-Oxobutyl)phenoxy]propanoic acid
CID 16777442

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate (CID 117424605) is methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate is COC(=O)C(O)c1ccc(OC2CCSC2)cc1.
What is the InChIKey of methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate?
The InChIKey is WVYVQHUSIXCKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-16-13(15)12(14)9-2-4-10(5-3-9)17-11-6-7-18-8-11/h2-5,11-12,14H,6-8H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate?
methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate has a molecular weight of 268.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[4-(thiolan-3-yloxy)phenyl]acetate is sourced from PubChem (CID 117424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).