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

C14H18O4S — CID 117453854

IUPACmethyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(OC2CCCSC2)c1
InChIInChI=1S/C14H18O4S/c1-17-14(16)13(15)10-4-2-5-11(8-10)18-12-6-3-7-19-9-12/h2,4-5,8,12-13,15H,3,6-7,9H2,1H3
InChIKeyNUVKRUSXJNRSDV-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.17
Rot. Bonds4

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

methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate (PubChem CID 117453854) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate
PubChem CID117453854
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(OC2CCCSC2)c1
InChIInChI=1S/C14H18O4S/c1-17-14(16)13(15)10-4-2-5-11(8-10)18-12-6-3-7-19-9-12/h2,4-5,8,12-13,15H,3,6-7,9H2,1H3
InChIKeyNUVKRUSXJNRSDV-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.17
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
ethyl 2-(3-cyclopentyloxyphenyl)-2-hydroxyacetate
CID 117415048
ethyl 2-hydroxy-2-[4-(thian-3-yloxy)phenyl]acetate
CID 117477690
2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 115005156
2-(methylamino)-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 117418026
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
CID 117420311
(3-propan-2-yloxyphenyl)-(thian-3-yl)methanol
CID 114283109
1-[3-(thian-3-yloxy)phenyl]cyclobutan-1-amine
CID 117413862
(2S)-2-amino-2-(3-cyclopentyloxyphenyl)acetic acid
CID 66513071
methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate
CID 117410651
1-cyclopentyloxy-3-propan-2-ylbenzene
CID 140909564
3-[3-(thian-3-yloxy)phenyl]pyrrolidine
CID 117413808

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate (CID 117453854) is methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate is COC(=O)C(O)c1cccc(OC2CCCSC2)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate?
The InChIKey is NUVKRUSXJNRSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-14(16)13(15)10-4-2-5-11(8-10)18-12-6-3-7-19-9-12/h2,4-5,8,12-13,15H,3,6-7,9H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate?
methyl 2-hydroxy-2-[3-(thian-3-yloxy)phenyl]acetate has a molecular weight of 282.36 g/mol, XLogP of 2.17, 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-[3-(thian-3-yloxy)phenyl]acetate is sourced from PubChem (CID 117453854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).