2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol

C14H19BrO2S — CID 105082243

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCOc1ccc(CC(O)C2(C)CCCS2)cc1Br
InChIInChI=1S/C14H19BrO2S/c1-14(6-3-7-18-14)13(16)9-10-4-5-12(17-2)11(15)8-10/h4-5,8,13,16H,3,6-7,9H2,1-2H3
InChIKeyFGFIOKFGICRROQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.65
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol

2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol (PubChem CID 105082243) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol
PubChem CID105082243
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol
SMILESCOc1ccc(CC(O)C2(C)CCCS2)cc1Br
InChIInChI=1S/C14H19BrO2S/c1-14(6-3-7-18-14)13(16)9-10-4-5-12(17-2)11(15)8-10/h4-5,8,13,16H,3,6-7,9H2,1-2H3
InChIKeyFGFIOKFGICRROQ-UHFFFAOYSA-N
XLogP3.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(1-methylcyclopentyl)ethanol
CID 115779517
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CID 103560049
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
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2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
2-(3-bromo-4-methoxyphenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanamine
CID 115817865
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-2-yl)ethanol
CID 63893838
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
CID 79496145
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
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CID 103595773

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol (CID 105082243) is 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol is COc1ccc(CC(O)C2(C)CCCS2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol?
The InChIKey is FGFIOKFGICRROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-14(6-3-7-18-14)13(16)9-10-4-5-12(17-2)11(15)8-10/h4-5,8,13,16H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol?
2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol has a molecular weight of 331.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(2-methylthiolan-2-yl)ethanol is sourced from PubChem (CID 105082243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).