(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone

C12H10Cl4O3S — CID 105349402

IUPAC(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)c(Cl)c1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H10Cl4O3S/c13-6-5-7(14)10(15)11(16)9(6)12(17)8-3-1-2-4-20(8,18)19/h5,8H,1-4H2
InChIKeyBZCVTICJRLQBIV-UHFFFAOYSA-N
MW376.09 g/mol
LogP4.45
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone

(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone (PubChem CID 105349402) has the molecular formula C12H10Cl4O3S and a molecular weight of 376.09 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone
PubChem CID105349402
Molecular FormulaC12H10Cl4O3S
Molecular Weight376.09 g/mol
Exact Mass373.91
IUPAC Name(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone
SMILESO=C(c1c(Cl)cc(Cl)c(Cl)c1Cl)C1CCCCS1(=O)=O
InChIInChI=1S/C12H10Cl4O3S/c13-6-5-7(14)10(15)11(16)9(6)12(17)8-3-1-2-4-20(8,18)19/h5,8H,1-4H2
InChIKeyBZCVTICJRLQBIV-UHFFFAOYSA-N
XLogP4.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dioxothian-2-yl)-(2,4,6-trichlorophenyl)methanone
CID 105349073
(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106876995
(2,5-dibromothiophen-3-yl)-(1,1-dioxothian-2-yl)methanone
CID 104518083
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
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
2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349265
4-methyl-2-(2,3,4,6-tetrachlorobenzoyl)cyclopentane-1-carboxylic acid
CID 105349533
(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

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone (CID 105349402) is (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone is O=C(c1c(Cl)cc(Cl)c(Cl)c1Cl)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone?
The InChIKey is BZCVTICJRLQBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4O3S/c13-6-5-7(14)10(15)11(16)9(6)12(17)8-3-1-2-4-20(8,18)19/h5,8H,1-4H2.
What are the key properties of (1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone?
(1,1-dioxothian-2-yl)-(2,3,4,6-tetrachlorophenyl)methanone has a molecular weight of 376.09 g/mol, XLogP of 4.45, 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)-(2,3,4,6-tetrachlorophenyl)methanone is sourced from PubChem (CID 105349402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).