1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone

C14H18O3S — CID 115049561

IUPAC1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone
SMILESCCS(=O)(=O)CC1(c2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C14H18O3S/c1-3-18(16,17)10-14(7-8-14)13-6-4-5-12(9-13)11(2)15/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXJERSVASSJTVFF-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.36
Rot. Bonds5

About 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone

1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone (PubChem CID 115049561) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone
PubChem CID115049561
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone
SMILESCCS(=O)(=O)CC1(c2cccc(C(C)=O)c2)CC1
InChIInChI=1S/C14H18O3S/c1-3-18(16,17)10-14(7-8-14)13-6-4-5-12(9-13)11(2)15/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXJERSVASSJTVFF-UHFFFAOYSA-N
XLogP2.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-(difluoromethyl)cyclopropyl]phenyl]ethanone
CID 84723110
1-[3-(4-hydroxyoxan-4-yl)phenyl]ethanone
CID 105475536
1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
CID 84725536
N-[[1-(3-ethylphenyl)cyclopropyl]methyl]acetamide
CID 70274556
2-[1-[3-(methylsulfonylmethyl)phenyl]cyclopropyl]acetic acid
CID 117424606
ethyl 3-(1-methylcyclopropyl)benzoate
CID 163599215
1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone
CID 71058630
1-[3-(3-fluoropiperidin-3-yl)phenyl]ethanone
CID 105477579
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
N-(3-acetylphenyl)propanamide
CID 903063

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone?
The IUPAC name of 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone (CID 115049561) is 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone is CCS(=O)(=O)CC1(c2cccc(C(C)=O)c2)CC1.
What is the InChIKey of 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone?
The InChIKey is XJERSVASSJTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-18(16,17)10-14(7-8-14)13-6-4-5-12(9-13)11(2)15/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone?
1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone has a molecular weight of 266.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone is sourced from PubChem (CID 115049561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).