1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone

C13H16OS — CID 106797333

IUPAC1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
SMILESCC(=O)C1(CCSc2ccccc2)CC1
InChIInChI=1S/C13H16OS/c1-11(14)13(7-8-13)9-10-15-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyAFCHKVNOJZZDDX-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.54
Rot. Bonds5

About 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone

1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone (PubChem CID 106797333) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
PubChem CID106797333
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
SMILESCC(=O)C1(CCSc2ccccc2)CC1
InChIInChI=1S/C13H16OS/c1-11(14)13(7-8-13)9-10-15-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyAFCHKVNOJZZDDX-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid
CID 83173588
[1-(2-phenylsulfanylethyl)cyclohexyl]methanol
CID 79223958
3-(1-acetylcyclopropyl)-N-phenylpropanamide
CID 175883051
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
[1-(2-phenylsulfanylethyl)cyclopropyl]methanamine
CID 79229107
1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid
CID 84800527
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
3-methyl-3-(2-phenylsulfanylethyl)cyclopentan-1-ol
CID 116539879
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
N-methyl-1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanamine
CID 106797623
4-methyl-1-(2-phenylsulfanylethyl)piperidine-4-carboxylic acid
CID 79228199
benzoic acid;2-phenylsulfanylethanol
CID 71357973

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone (CID 106797333) is 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone is CC(=O)C1(CCSc2ccccc2)CC1.
What is the InChIKey of 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone?
The InChIKey is AFCHKVNOJZZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-11(14)13(7-8-13)9-10-15-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone?
1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone has a molecular weight of 220.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone is sourced from PubChem (CID 106797333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).