3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide

C13H16BrClO2S — CID 64906026

IUPAC3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCS(=O)(=O)C2)c(C)cc1Cl
InChIInChI=1S/C13H16BrClO2S/c1-8-6-12(15)9(2)5-11(8)13(14)10-3-4-18(16,17)7-10/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyZWAOHBUENWZTHY-UHFFFAOYSA-N
MW351.69 g/mol
LogP3.83
Rot. Bonds2

About 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64906026) has the molecular formula C13H16BrClO2S and a molecular weight of 351.69 g/mol. Its IUPAC name is 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64906026
Molecular FormulaC13H16BrClO2S
Molecular Weight351.69 g/mol
Exact Mass349.97
IUPAC Name3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCS(=O)(=O)C2)c(C)cc1Cl
InChIInChI=1S/C13H16BrClO2S/c1-8-6-12(15)9(2)5-11(8)13(14)10-3-4-18(16,17)7-10/h5-6,10,13H,3-4,7H2,1-2H3
InChIKeyZWAOHBUENWZTHY-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.69
LogP ≤ 53.83
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

3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide (CID 64906026) is 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide is Cc1cc(C(Br)C2CCS(=O)(=O)C2)c(C)cc1Cl.
What is the InChIKey of 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is ZWAOHBUENWZTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2S/c1-8-6-12(15)9(2)5-11(8)13(14)10-3-4-18(16,17)7-10/h5-6,10,13H,3-4,7H2,1-2H3.
What are the key properties of 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 351.69 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64906026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).