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

C13H16BrClO4S — CID 64906024

IUPAC3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc(Cl)c(C(Br)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H16BrClO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyASWCPHSVQVLQTC-UHFFFAOYSA-N
MW383.69 g/mol
LogP3.23
Rot. Bonds4

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

3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64906024) has the molecular formula C13H16BrClO4S and a molecular weight of 383.69 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64906024
Molecular FormulaC13H16BrClO4S
Molecular Weight383.69 g/mol
Exact Mass381.96
IUPAC Name3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc(Cl)c(C(Br)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H16BrClO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyASWCPHSVQVLQTC-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
CID 64906026
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107002722
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-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 115336792
4-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxane
CID 62906748

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide (CID 64906024) is 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide is COc1cc(Cl)c(C(Br)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is ASWCPHSVQVLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 383.69 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).