2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide

C14H18Cl2O2S — CID 104521707

IUPAC2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(Cl)c(C(Cl)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C14H18Cl2O2S/c1-9-7-11(12(15)8-10(9)2)14(16)13-5-3-4-6-19(13,17)18/h7-8,13-14H,3-6H2,1-2H3
InChIKeySREJKPHLIHWUPE-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.20
Rot. Bonds2

About 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide

2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521707) has the molecular formula C14H18Cl2O2S and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521707
Molecular FormulaC14H18Cl2O2S
Molecular Weight321.27 g/mol
Exact Mass320.04
IUPAC Name2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(Cl)c(C(Cl)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C14H18Cl2O2S/c1-9-7-11(12(15)8-10(9)2)14(16)13-5-3-4-6-19(13,17)18/h7-8,13-14H,3-6H2,1-2H3
InChIKeySREJKPHLIHWUPE-UHFFFAOYSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 164655231

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide (CID 104521707) is 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide is Cc1cc(Cl)c(C(Cl)C2CCCCS2(=O)=O)cc1C.
What is the InChIKey of 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is SREJKPHLIHWUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2S/c1-9-7-11(12(15)8-10(9)2)14(16)13-5-3-4-6-19(13,17)18/h7-8,13-14H,3-6H2,1-2H3.
What are the key properties of 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide?
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 321.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).