1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one

C15H20O3S — CID 70710991

IUPAC1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(CCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20O3S/c1-2-15(16)14-5-3-4-12(10-14)6-7-13-8-9-19(17,18)11-13/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyVERBCWGYAPGODG-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.65
Rot. Bonds5

About 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one

1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one (PubChem CID 70710991) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one
PubChem CID70710991
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one
SMILESCCC(=O)c1cccc(CCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20O3S/c1-2-15(16)14-5-3-4-12(10-14)6-7-13-8-9-19(17,18)11-13/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyVERBCWGYAPGODG-UHFFFAOYSA-N
XLogP2.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
CID 105131014
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
3-[2-(2-ethyl-1,3-benzoxazol-5-yl)ethyl]thiolane 1,1-dioxide
CID 70781094
3-[2-(1H-indol-5-yl)ethyl]thiolane 1,1-dioxide
CID 70758833
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
2-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propylphenyl)ethanamine
CID 105187986
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one (CID 70710991) is 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one is CCC(=O)c1cccc(CCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one?
The InChIKey is VERBCWGYAPGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-15(16)14-5-3-4-12(10-14)6-7-13-8-9-19(17,18)11-13/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one?
1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one has a molecular weight of 280.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1,1-dioxothiolan-3-yl)ethyl]phenyl]propan-1-one is sourced from PubChem (CID 70710991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).