3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide

C15H21BrO2S — CID 64905612

IUPAC3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
SMILESCCc1ccc(CC)c(C(Br)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21BrO2S/c1-3-11-5-6-12(4-2)14(9-11)15(16)13-7-8-19(17,18)10-13/h5-6,9,13,15H,3-4,7-8,10H2,1-2H3
InChIKeyITDXZVFAZHTZCM-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.68
Rot. Bonds4

About 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64905612) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64905612
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Name3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
SMILESCCc1ccc(CC)c(C(Br)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H21BrO2S/c1-3-11-5-6-12(4-2)14(9-11)15(16)13-7-8-19(17,18)10-13/h5-6,9,13,15H,3-4,7-8,10H2,1-2H3
InChIKeyITDXZVFAZHTZCM-UHFFFAOYSA-N
XLogP3.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.68
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-(1-bromo-2-cyclopropylpropyl)-1,4-diethylbenzene
CID 83149719
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 64903950
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
CID 64906026
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
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
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104521199
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide (CID 64905612) is 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide is CCc1ccc(CC)c(C(Br)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is ITDXZVFAZHTZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-3-11-5-6-12(4-2)14(9-11)15(16)13-7-8-19(17,18)10-13/h5-6,9,13,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 345.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64905612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).