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

C13H15ClF2O2S — CID 104521661

IUPAC2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(F)c(C(Cl)C2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C13H15ClF2O2S/c1-8-6-11(16)9(7-10(8)15)13(14)12-4-2-3-5-19(12,17)18/h6-7,12-13H,2-5H2,1H3
InChIKeyMAULIZYFWUBVKI-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.52
Rot. Bonds2

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

2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521661) has the molecular formula C13H15ClF2O2S and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521661
Molecular FormulaC13H15ClF2O2S
Molecular Weight308.78 g/mol
Exact Mass308.04
IUPAC Name2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(F)c(C(Cl)C2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C13H15ClF2O2S/c1-8-6-11(16)9(7-10(8)15)13(14)12-4-2-3-5-19(12,17)18/h6-7,12-13H,2-5H2,1H3
InChIKeyMAULIZYFWUBVKI-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.52
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-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883860
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
(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

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide (CID 104521661) is 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide is Cc1cc(F)c(C(Cl)C2CCCCS2(=O)=O)cc1F.
What is the InChIKey of 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is MAULIZYFWUBVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2O2S/c1-8-6-11(16)9(7-10(8)15)13(14)12-4-2-3-5-19(12,17)18/h6-7,12-13H,2-5H2,1H3.
What are the key properties of 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide?
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 308.78 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).