ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate

C17H18O2S — CID 11346704

IUPACethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccccc1C
InChIInChI=1S/C17H18O2S/c1-3-19-17(18)16(15-12-8-7-9-13(15)2)20-14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3
InChIKeyPLIXXBUBQYNSSO-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.39
Rot. Bonds5

About ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate

ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate (PubChem CID 11346704) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate
PubChem CID11346704
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate
SMILESCCOC(=O)C(Sc1ccccc1)c1ccccc1C
InChIInChI=1S/C17H18O2S/c1-3-19-17(18)16(15-12-8-7-9-13(15)2)20-14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3
InChIKeyPLIXXBUBQYNSSO-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Mls003107273
CID 320212
Thiospasmin
CID 71525
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
2(5H)-Furanone, 4-[4-(methylthio)phenyl]-3-phenyl-
CID 11044235
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
6,11-Dihydro-11-oxo-dibenzo[b,e]thiepine-2-acetic acid ethyl ester
CID 44407646
Ammonium, (3-hydroxypropyl)trimethyl-, iodide, (o-(benzylthio)phenyl)acetate
CID 26559
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
2-Ethylthio-2,2-diphenylacetic acid
CID 736040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate (CID 11346704) is ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate is CCOC(=O)C(Sc1ccccc1)c1ccccc1C.
What is the InChIKey of ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate?
The InChIKey is PLIXXBUBQYNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-3-19-17(18)16(15-12-8-7-9-13(15)2)20-14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate?
ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate has a molecular weight of 286.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 11346704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).