1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

C13H14Cl2O3S — CID 105102489

IUPAC1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESO=C(Cc1cc(Cl)ccc1Cl)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2O3S/c14-11-1-2-13(15)10(6-11)7-12(16)5-9-3-4-19(17,18)8-9/h1-2,6,9H,3-5,7-8H2
InChIKeyYEZDNRSANBSCJN-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 105102489) has the molecular formula C13H14Cl2O3S and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID105102489
Molecular FormulaC13H14Cl2O3S
Molecular Weight321.23 g/mol
Exact Mass320.00
IUPAC Name1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESO=C(Cc1cc(Cl)ccc1Cl)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14Cl2O3S/c14-11-1-2-13(15)10(6-11)7-12(16)5-9-3-4-19(17,18)8-9/h1-2,6,9H,3-5,7-8H2
InChIKeyYEZDNRSANBSCJN-UHFFFAOYSA-N
XLogP2.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336404
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
3-[(4-chloro-2-fluorophenyl)methyl]thiolane 1,1-dioxide
CID 160778148
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
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-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (CID 105102489) is 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is O=C(Cc1cc(Cl)ccc1Cl)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is YEZDNRSANBSCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3S/c14-11-1-2-13(15)10(6-11)7-12(16)5-9-3-4-19(17,18)8-9/h1-2,6,9H,3-5,7-8H2.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 321.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 105102489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).