ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate

C15H22O2S — CID 113244494

IUPACethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(C)C(C)C)c1ccccc1
InChIInChI=1S/C15H22O2S/c1-5-17-15(16)14(18-12(4)11(2)3)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyVSOZTRYFQSMSDS-UHFFFAOYSA-N
MW266.41 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate

ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate (PubChem CID 113244494) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
PubChem CID113244494
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(C)C(C)C)c1ccccc1
InChIInChI=1S/C15H22O2S/c1-5-17-15(16)14(18-12(4)11(2)3)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3
InChIKeyVSOZTRYFQSMSDS-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
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ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
CID 139694287
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate (CID 113244494) is ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate is CCOC(=O)C(SC(C)C(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate?
The InChIKey is VSOZTRYFQSMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-5-17-15(16)14(18-12(4)11(2)3)13-9-7-6-8-10-13/h6-12,14H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate?
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate has a molecular weight of 266.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate is sourced from PubChem (CID 113244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).