4-(4-bromo-3-methylphenoxy)butane-1-thiol

C11H15BrOS — CID 83134310

IUPAC4-(4-bromo-3-methylphenoxy)butane-1-thiol
SMILESCc1cc(OCCCCS)ccc1Br
InChIInChI=1S/C11H15BrOS/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-14/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyWXDSJHXJNKARQT-UHFFFAOYSA-N
MW275.21 g/mol
LogP3.85
Rot. Bonds5

About 4-(4-bromo-3-methylphenoxy)butane-1-thiol

4-(4-bromo-3-methylphenoxy)butane-1-thiol (PubChem CID 83134310) has the molecular formula C11H15BrOS and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)butane-1-thiol
PubChem CID83134310
Molecular FormulaC11H15BrOS
Molecular Weight275.21 g/mol
Exact Mass274.00
IUPAC Name4-(4-bromo-3-methylphenoxy)butane-1-thiol
SMILESCc1cc(OCCCCS)ccc1Br
InChIInChI=1S/C11H15BrOS/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-14/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyWXDSJHXJNKARQT-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 53.85
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

3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
N-[6-(4-bromo-3-methylphenoxy)hexyl]cyclopropanamine
CID 83134751
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
4-[3-(4-bromo-3-methylphenoxy)propyl]piperidine
CID 170313042

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)butane-1-thiol?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)butane-1-thiol (CID 83134310) is 4-(4-bromo-3-methylphenoxy)butane-1-thiol.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)butane-1-thiol?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)butane-1-thiol is Cc1cc(OCCCCS)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)butane-1-thiol?
The InChIKey is WXDSJHXJNKARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrOS/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-14/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenoxy)butane-1-thiol?
4-(4-bromo-3-methylphenoxy)butane-1-thiol has a molecular weight of 275.21 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)butane-1-thiol is sourced from PubChem (CID 83134310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).