cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate

C14H17FO2S — CID 135061261

IUPACcis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1
InChIInChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyIJRYSMPOJSYHCJ-FZMZJTMJSA-N
MW268.35 g/mol
LogP3.81
Rot. Bonds3

About cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate

cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate (PubChem CID 135061261) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
PubChem CID135061261
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Namecis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1
InChIInChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKeyIJRYSMPOJSYHCJ-FZMZJTMJSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
trans-tert-butyl (1S,2R)-2-(benzenesulfinyl)-2-fluorocyclopropane-1-carboxylate
CID 101902641
trans-tert-butyl (1S,2R)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 101902642
Tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 134832635
cis-tert-butyl (1S,2S)-2-(benzenesulfinyl)-2-fluorocyclopropane-1-carboxylate
CID 135061262
cis-tert-butyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 135062482
Tert-butyl 3-phenylsulfanylpropanoate
CID 12030892

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate (CID 135061261) is cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1.
What is the InChIKey of cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?
The InChIKey is IJRYSMPOJSYHCJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?
cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 135061261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).