3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide

C14H18BrClO3S — CID 66036433

IUPAC3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(CCl)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H18BrClO3S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3
InChIKeyHEMKKADYXDVAEX-UHFFFAOYSA-N
MW381.72 g/mol
LogP3.29
Rot. Bonds5

About 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide

3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide (PubChem CID 66036433) has the molecular formula C14H18BrClO3S and a molecular weight of 381.72 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
PubChem CID66036433
Molecular FormulaC14H18BrClO3S
Molecular Weight381.72 g/mol
Exact Mass379.98
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(CCl)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H18BrClO3S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3
InChIKeyHEMKKADYXDVAEX-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
[2-(3-bromo-4-methoxyphenyl)-1-cyclopropylethyl]hydrazine
CID 105202342
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide (CID 66036433) is 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide is COc1ccc(CC(CCl)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HEMKKADYXDVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide?
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide has a molecular weight of 381.72 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).