5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol

C12H17BrO2S — CID 83134542

IUPAC5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
SMILESCOc1cccc(Br)c1OCCCCCS
InChIInChI=1S/C12H17BrO2S/c1-14-11-7-5-6-10(13)12(11)15-8-3-2-4-9-16/h5-7,16H,2-4,8-9H2,1H3
InChIKeyKOUXUDOWMQXVSX-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.94
Rot. Bonds7

About 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol

5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol (PubChem CID 83134542) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol.

Molecular Properties

Compound Name5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
PubChem CID83134542
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Name5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
SMILESCOc1cccc(Br)c1OCCCCCS
InChIInChI=1S/C12H17BrO2S/c1-14-11-7-5-6-10(13)12(11)15-8-3-2-4-9-16/h5-7,16H,2-4,8-9H2,1H3
InChIKeyKOUXUDOWMQXVSX-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
3-(2-bromo-6-methoxyphenoxy)-N-ethylpropan-1-amine
CID 83140817
6-(2-bromo-6-methoxyphenoxy)hexanehydrazide
CID 83134301
1-bromo-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 83140157
1-bromo-2-but-3-ynoxy-3-methoxybenzene
CID 82686319
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
4-(2-bromo-6-methoxyphenoxy)butanehydrazide
CID 83135162
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
CID 83136474
4-(2,6-dimethoxyphenoxy)-N,N-dimethylbutan-1-amine
CID 2181134
1,3-dibromo-2-hexoxybenzene
CID 101293505
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol?
The IUPAC name of 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol (CID 83134542) is 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol.
What is the SMILES notation for 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol?
The canonical SMILES for 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol is COc1cccc(Br)c1OCCCCCS.
What is the InChIKey of 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol?
The InChIKey is KOUXUDOWMQXVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-14-11-7-5-6-10(13)12(11)15-8-3-2-4-9-16/h5-7,16H,2-4,8-9H2,1H3.
What are the key properties of 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol?
5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol has a molecular weight of 305.24 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol is sourced from PubChem (CID 83134542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).