1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one

C14H18O3S — CID 105080030

IUPAC1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18O3S/c15-14(7-6-12-4-2-1-3-5-12)10-13-8-9-18(16,17)11-13/h1-5,13H,6-11H2
InChIKeyFPJOGWJTXJUHEO-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.01
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one

1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one (PubChem CID 105080030) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
PubChem CID105080030
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
SMILESO=C(CCc1ccccc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18O3S/c15-14(7-6-12-4-2-1-3-5-12)10-13-8-9-18(16,17)11-13/h1-5,13H,6-11H2
InChIKeyFPJOGWJTXJUHEO-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776802
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]acetamide
CID 135776803
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
N-(2-benzylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408989
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one (CID 105080030) is 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one is O=C(CCc1ccccc1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one?
The InChIKey is FPJOGWJTXJUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-14(7-6-12-4-2-1-3-5-12)10-13-8-9-18(16,17)11-13/h1-5,13H,6-11H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one?
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one has a molecular weight of 266.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 105080030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).