(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone

C12H11Cl3O3S — CID 105349073

IUPAC(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)cc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H11Cl3O3S/c13-7-5-8(14)11(9(15)6-7)12(16)10-3-1-2-4-19(10,17)18/h5-6,10H,1-4H2
InChIKeyKJIURBLPJJJWCL-UHFFFAOYSA-N
MW341.64 g/mol
LogP3.80
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone

(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone (PubChem CID 105349073) has the molecular formula C12H11Cl3O3S and a molecular weight of 341.64 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone
PubChem CID105349073
Molecular FormulaC12H11Cl3O3S
Molecular Weight341.64 g/mol
Exact Mass339.95
IUPAC Name(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)cc1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H11Cl3O3S/c13-7-5-8(14)11(9(15)6-7)12(16)10-3-1-2-4-19(10,17)18/h5-6,10H,1-4H2
InChIKeyKJIURBLPJJJWCL-UHFFFAOYSA-N
XLogP3.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone
CID 105349402
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
(2,5-dibromothiophen-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 104518083
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
cyclohepten-1-yl-(1,1-dioxothian-2-yl)methanone
CID 104518128
(1,1-dioxothian-2-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 104518020
(1,1-dioxothian-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757195
(1,1-dioxothian-2-yl)-(6-fluoro-1H-indol-3-yl)methanone
CID 104518074
(1,1-dioxothian-2-yl)-(6-methyl-1H-indol-3-yl)methanone
CID 104518071
N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 104537088
2-cyclopentyl-1-(1,1-dioxothian-2-yl)ethanone
CID 114969368
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 106884916

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone (CID 105349073) is (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone is O=C(c1c(Cl)cc(Cl)cc1Cl)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone?
The InChIKey is KJIURBLPJJJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O3S/c13-7-5-8(14)11(9(15)6-7)12(16)10-3-1-2-4-19(10,17)18/h5-6,10H,1-4H2.
What are the key properties of (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone?
(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone has a molecular weight of 341.64 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone is sourced from PubChem (CID 105349073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).