cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate

C16H18F2O3S — CID 71570784

IUPACcis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H18F2O3S/c1-21-15(20)13-10-6-5-9-12(13)14(19)16(17,18)22-11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyGIUIMQONJJCTJK-QWHCGFSZSA-N
MW328.38 g/mol
LogP3.92
Rot. Bonds5

About cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate (PubChem CID 71570784) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate
PubChem CID71570784
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Namecis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H18F2O3S/c1-21-15(20)13-10-6-5-9-12(13)14(19)16(17,18)22-11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyGIUIMQONJJCTJK-QWHCGFSZSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
5-[difluoro(phenylsulfanyl)methyl]-5-[(E)-4-(4-methylphenyl)but-3-enyl]oxolan-2-one
CID 73056727
6-Methoxycarbonyl-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 15017476
Methyl 2-[(4-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107846
Methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
CID 58107872
Ethyl 4-(3-(trifluoromethyl)phenylthio)cyclohexanecarboxylate
CID 67054663
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827
Methyl 2-fluoro-2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266841
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67267364

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate (CID 71570784) is cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@@H]1C(=O)C(F)(F)Sc1ccccc1.
What is the InChIKey of cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate?
The InChIKey is GIUIMQONJJCTJK-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18F2O3S/c1-21-15(20)13-10-6-5-9-12(13)14(19)16(17,18)22-11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-(2,2-difluoro-2-phenylsulfanylacetyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 71570784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).