cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate

C11H11FO3S — CID 102131962

IUPACcis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1C(=O)c1cccs1
InChIInChI=1S/C11H11FO3S/c1-2-15-10(14)11(12)6-7(11)9(13)8-4-3-5-16-8/h3-5,7H,2,6H2,1H3/t7-,11-/m0/s1
InChIKeyVTOIAEXCAGXOIR-CPCISQLKSA-N
MW242.27 g/mol
LogP2.22
Rot. Bonds4

About cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate (PubChem CID 102131962) has the molecular formula C11H11FO3S and a molecular weight of 242.27 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
PubChem CID102131962
Molecular FormulaC11H11FO3S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Namecis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@H]1C(=O)c1cccs1
InChIInChI=1S/C11H11FO3S/c1-2-15-10(14)11(12)6-7(11)9(13)8-4-3-5-16-8/h3-5,7H,2,6H2,1H3/t7-,11-/m0/s1
InChIKeyVTOIAEXCAGXOIR-CPCISQLKSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-oxo-4-(thiophen-2-yl)butanoate
CID 3863898
2(3H)-Furanone, dihydro-4-(2-thienylcarbonyl)-
CID 2801357
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
CID 134959490
Ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 135049940
ethyl (4S,5R)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)cyclopentene-1-carboxylate
CID 168352072
beta-Methyl-delta-oxo-2-thiophenepentanoic acid
CID 2759974
Methyl 2-methyl-3-oxo-3-(thiophen-2-yl)propanoate
CID 12341858
Ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate
CID 146164625
Methyl 4-[5-(6,6,6-trifluoro-5-methylhexanoyl)thiophen-2-yl]butanoate
CID 17782583
Methyl 4-[5-[4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptanoyl]thiophen-2-yl]butanoate
CID 17782647
Ethyl 4-oxo-3-thiophen-2-yl-2-(2,2,2-trifluoroacetyl)hexanoate
CID 53764314

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate (CID 102131962) is cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(F)C[C@H]1C(=O)c1cccs1.
What is the InChIKey of cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is VTOIAEXCAGXOIR-CPCISQLKSA-N. The full InChI is InChI=1S/C11H11FO3S/c1-2-15-10(14)11(12)6-7(11)9(13)8-4-3-5-16-8/h3-5,7H,2,6H2,1H3/t7-,11-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 102131962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).