ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate

C11H12F2O2S — CID 10514554

IUPACethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1ccc(C)cc1
InChIInChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)16-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyYDMCXAXLMOJLAP-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate

ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate (PubChem CID 10514554) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate
PubChem CID10514554
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Nameethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1ccc(C)cc1
InChIInChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)16-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyYDMCXAXLMOJLAP-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
S-(4-Methylphenyl) ethanethioate
CID 82629
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Ethyl 2-(Benzylsulfanyl)acetate
CID 3344750
3-{[4-(Trifluoromethyl)phenyl]sulfanyl}propanoic acid
CID 20357061
Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183
Ethyl 3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-ynoate
CID 124177921
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
Ethyl (4-methylphenyl)sulfanylformate
CID 15488638

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate (CID 10514554) is ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate is CCOC(=O)C(F)(F)Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is YDMCXAXLMOJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-3-15-10(14)11(12,13)16-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate?
ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 246.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 10514554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).