methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate

C14H18O3S — CID 117420311

IUPACmethyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H18O3S/c1-17-14(16)13(15)12-4-2-3-11(9-12)10-5-7-18-8-6-10/h2-4,9-10,13,15H,5-8H2,1H3
InChIKeyHDRLGKPVMAODNI-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate

methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate (PubChem CID 117420311) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
PubChem CID117420311
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H18O3S/c1-17-14(16)13(15)12-4-2-3-11(9-12)10-5-7-18-8-6-10/h2-4,9-10,13,15H,5-8H2,1H3
InChIKeyHDRLGKPVMAODNI-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate (CID 117420311) is methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate is COC(=O)C(O)c1cccc(C2CCSCC2)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate?
The InChIKey is HDRLGKPVMAODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-17-14(16)13(15)12-4-2-3-11(9-12)10-5-7-18-8-6-10/h2-4,9-10,13,15H,5-8H2,1H3.
What are the key properties of methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate?
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate has a molecular weight of 266.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate is sourced from PubChem (CID 117420311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).