propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate

C12H12FNO2S — CID 133353876

IUPACpropan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1cccc(F)c1C#N
InChIInChI=1S/C12H12FNO2S/c1-8(2)16-12(15)7-17-11-5-3-4-10(13)9(11)6-14/h3-5,8H,7H2,1-2H3
InChIKeyVNVXICDSTZHPQQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.74
Rot. Bonds4

About propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate

propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate (PubChem CID 133353876) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
PubChem CID133353876
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Namepropan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
SMILESCC(C)OC(=O)CSc1cccc(F)c1C#N
InChIInChI=1S/C12H12FNO2S/c1-8(2)16-12(15)7-17-11-5-3-4-10(13)9(11)6-14/h3-5,8H,7H2,1-2H3
InChIKeyVNVXICDSTZHPQQ-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-fluoro-6-(2-methoxyethylsulfanyl)benzonitrile
CID 71991047
3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
CID 79519684
propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372
propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate
CID 119049553
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
propan-2-yl 2-(5-cyanopyrazin-2-yl)sulfanylacetate
CID 133484164
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
(3R)-3-(2-cyano-3-fluorophenoxy)butanoic acid
CID 93219334
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate (CID 133353876) is propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate is CC(C)OC(=O)CSc1cccc(F)c1C#N.
What is the InChIKey of propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The InChIKey is VNVXICDSTZHPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-8(2)16-12(15)7-17-11-5-3-4-10(13)9(11)6-14/h3-5,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate has a molecular weight of 253.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-cyano-3-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 133353876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).