5-(5-bromo-2-methylphenoxy)pentane-1-thiol

C12H17BrOS — CID 107287321

IUPAC5-(5-bromo-2-methylphenoxy)pentane-1-thiol
SMILESCc1ccc(Br)cc1OCCCCCS
InChIInChI=1S/C12H17BrOS/c1-10-5-6-11(13)9-12(10)14-7-3-2-4-8-15/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyDCUIVLIJVUHDDA-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.24
Rot. Bonds6

About 5-(5-bromo-2-methylphenoxy)pentane-1-thiol

5-(5-bromo-2-methylphenoxy)pentane-1-thiol (PubChem CID 107287321) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenoxy)pentane-1-thiol.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenoxy)pentane-1-thiol
PubChem CID107287321
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name5-(5-bromo-2-methylphenoxy)pentane-1-thiol
SMILESCc1ccc(Br)cc1OCCCCCS
InChIInChI=1S/C12H17BrOS/c1-10-5-6-11(13)9-12(10)14-7-3-2-4-8-15/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyDCUIVLIJVUHDDA-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
CID 107284056

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenoxy)pentane-1-thiol?
The IUPAC name of 5-(5-bromo-2-methylphenoxy)pentane-1-thiol (CID 107287321) is 5-(5-bromo-2-methylphenoxy)pentane-1-thiol.
What is the SMILES notation for 5-(5-bromo-2-methylphenoxy)pentane-1-thiol?
The canonical SMILES for 5-(5-bromo-2-methylphenoxy)pentane-1-thiol is Cc1ccc(Br)cc1OCCCCCS.
What is the InChIKey of 5-(5-bromo-2-methylphenoxy)pentane-1-thiol?
The InChIKey is DCUIVLIJVUHDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-10-5-6-11(13)9-12(10)14-7-3-2-4-8-15/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 5-(5-bromo-2-methylphenoxy)pentane-1-thiol?
5-(5-bromo-2-methylphenoxy)pentane-1-thiol has a molecular weight of 289.24 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenoxy)pentane-1-thiol is sourced from PubChem (CID 107287321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).