3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane

C13H17BrO2S — CID 103847340

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane
SMILESCOc1ccc(Br)cc1CSC1CCOC1C
InChIInChI=1S/C13H17BrO2S/c1-9-13(5-6-16-9)17-8-10-7-11(14)3-4-12(10)15-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCLWQCPLWCKNCJZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.87
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane (PubChem CID 103847340) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane
PubChem CID103847340
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane
SMILESCOc1ccc(Br)cc1CSC1CCOC1C
InChIInChI=1S/C13H17BrO2S/c1-9-13(5-6-16-9)17-8-10-7-11(14)3-4-12(10)15-2/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyCLWQCPLWCKNCJZ-UHFFFAOYSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methoxy-2-[(2-methyloxolan-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 107754343
1-(3-chloro-4-methoxyphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752386
1-(2,5-dimethoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfanylethanamine
CID 107762559
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
1-[3-[(5-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-yl]-N-methylmethanamine
CID 114534147
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423793
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094
3-[(5-bromo-2-methoxyphenyl)methyl]oxan-4-one
CID 106468696
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55192223
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397106

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane (CID 103847340) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane is COc1ccc(Br)cc1CSC1CCOC1C.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane?
The InChIKey is CLWQCPLWCKNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-9-13(5-6-16-9)17-8-10-7-11(14)3-4-12(10)15-2/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane has a molecular weight of 317.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 103847340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).