3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

C14H19BrO4S — CID 66023421

IUPAC3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCOc1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H19BrO4S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12,16H,4-6,8-9H2,1H3
InChIKeySVZUQLCHOOUSBS-UHFFFAOYSA-N
MW363.27 g/mol
LogP2.04
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 66023421) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID66023421
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESCOc1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H19BrO4S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12,16H,4-6,8-9H2,1H3
InChIKeySVZUQLCHOOUSBS-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 113456071
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 66023421) is 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is COc1ccc(CC(CO)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is SVZUQLCHOOUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-19-14-3-2-10(7-13(14)15)6-12(8-16)11-4-5-20(17,18)9-11/h2-3,7,11-12,16H,4-6,8-9H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 363.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 66023421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).