tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate

C13H16ClFO2S — CID 64688114

IUPACtert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16ClFO2S/c1-8(12(16)17-13(2,3)4)18-9-5-6-11(15)10(14)7-9/h5-8H,1-4H3
InChIKeyNOKPPKZEIWIGCQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate

tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 64688114) has the molecular formula C13H16ClFO2S and a molecular weight of 290.79 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID64688114
Molecular FormulaC13H16ClFO2S
Molecular Weight290.79 g/mol
Exact Mass290.05
IUPAC Nametert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16ClFO2S/c1-8(12(16)17-13(2,3)4)18-9-5-6-11(15)10(14)7-9/h5-8H,1-4H3
InChIKeyNOKPPKZEIWIGCQ-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 126991034
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3-(3-chloro-4-fluorophenyl)sulfanyl-2-methylbutanehydrazide
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tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
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tert-butyl (2R,3S)-2-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
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5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
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(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
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methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
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2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
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tert-butyl 2-(4-chlorophenyl)propanoate
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tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate (CID 64688114) is tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate is CC(Sc1ccc(F)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is NOKPPKZEIWIGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2S/c1-8(12(16)17-13(2,3)4)18-9-5-6-11(15)10(14)7-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate?
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 290.79 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 64688114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).