propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate

C11H12F2O2S — CID 15152845

IUPACpropan-2-yl 2,2-difluoro-2-phenylsulfanylacetate
SMILESCC(C)OC(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C11H12F2O2S/c1-8(2)15-10(14)11(12,13)16-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyKZZAECFFQQNSOG-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.32
Rot. Bonds4

About propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate

propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate (PubChem CID 15152845) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2,2-difluoro-2-phenylsulfanylacetate
PubChem CID15152845
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Namepropan-2-yl 2,2-difluoro-2-phenylsulfanylacetate
SMILESCC(C)OC(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C11H12F2O2S/c1-8(2)15-10(14)11(12,13)16-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyKZZAECFFQQNSOG-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
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Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Ethyl phenylsulfanylformate
CID 314216
(Phenylthio)acetic acid, propyl ester
CID 177292
2,2-Difluoro-2-((4-fluorophenyl)sulfanyl)acetic acid
CID 58756984
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate?
The IUPAC name of propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate (CID 15152845) is propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate.
What is the SMILES notation for propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate?
The canonical SMILES for propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate is CC(C)OC(=O)C(F)(F)Sc1ccccc1.
What is the InChIKey of propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate?
The InChIKey is KZZAECFFQQNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-8(2)15-10(14)11(12,13)16-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate?
propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate has a molecular weight of 246.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-difluoro-2-phenylsulfanylacetate is sourced from PubChem (CID 15152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).