1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one

C17H18O3S — CID 105087928

IUPAC1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
SMILESO=C(Cc1cccc2ccccc12)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18O3S/c18-16(10-13-8-9-21(19,20)12-13)11-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13H,8-12H2
InChIKeyFWDHUTUEPZQULY-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.78
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one

1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one (PubChem CID 105087928) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
PubChem CID105087928
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
SMILESO=C(Cc1cccc2ccccc12)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18O3S/c18-16(10-13-8-9-21(19,20)12-13)11-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13H,8-12H2
InChIKeyFWDHUTUEPZQULY-UHFFFAOYSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471
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
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9398093
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
1-(1,3-dioxolan-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 103543638
1-(1,1-dioxothiolan-3-yl)-2-naphthalen-1-ylethanamine
CID 64905999
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one (CID 105087928) is 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one is O=C(Cc1cccc2ccccc12)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one?
The InChIKey is FWDHUTUEPZQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-16(10-13-8-9-21(19,20)12-13)11-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13H,8-12H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one?
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one has a molecular weight of 302.39 g/mol, XLogP of 2.78, 4 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)-3-naphthalen-1-ylpropan-2-one is sourced from PubChem (CID 105087928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).