ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate

C19H20O2S — CID 166441681

IUPACethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CC1Sc1ccccc1
InChIInChI=1S/C19H20O2S/c1-2-21-18(20)19(13-15-9-5-3-6-10-15)14-17(19)22-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3/t17?,19-/m1/s1
InChIKeyOJBPATGDXFYEQG-WHCXFUJUSA-N
MW312.43 g/mol
LogP4.34
Rot. Bonds6

About ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate

ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate (PubChem CID 166441681) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate
PubChem CID166441681
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Nameethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CC1Sc1ccccc1
InChIInChI=1S/C19H20O2S/c1-2-21-18(20)19(13-15-9-5-3-6-10-15)14-17(19)22-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3/t17?,19-/m1/s1
InChIKeyOJBPATGDXFYEQG-WHCXFUJUSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 224379
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
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CID 303709
6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
Ethyl 2-phenyl-2-((phenylcarbonothioyl)thio)acetate
CID 58159341
ethyl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-2-methylpropanoate
CID 70696948
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
US9938222, Example 38
CID 130386939
(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate (CID 166441681) is ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CC1Sc1ccccc1.
What is the InChIKey of ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate?
The InChIKey is OJBPATGDXFYEQG-WHCXFUJUSA-N. The full InChI is InChI=1S/C19H20O2S/c1-2-21-18(20)19(13-15-9-5-3-6-10-15)14-17(19)22-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3/t17?,19-/m1/s1.
What are the key properties of ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate?
ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate has a molecular weight of 312.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 166441681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).