3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide

C14H19BrO2S — CID 64903969

IUPAC3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
SMILESCc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19BrO2S/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-18(16,17)9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyBFSNCTPOCFRYFO-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.04
Rot. Bonds3

About 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide

3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide (PubChem CID 64903969) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
PubChem CID64903969
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
SMILESCc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19BrO2S/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-18(16,17)9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyBFSNCTPOCFRYFO-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.04
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-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
4-(2-bromo-2-cyclobutylethyl)-1,2-dimethylbenzene
CID 63543949
4-[2-bromo-2-(2-methylcyclopropyl)ethyl]-1,2-dimethylbenzene
CID 63543771
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide (CID 64903969) is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide is Cc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide?
The InChIKey is BFSNCTPOCFRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-10-3-4-12(7-11(10)2)8-14(15)13-5-6-18(16,17)9-13/h3-4,7,13-14H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide?
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide has a molecular weight of 331.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64903969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).