[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol

C11H12BrFOS — CID 83236943

IUPAC[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
SMILESFc1ccc(OCC2(CS)CC2)cc1Br
InChIInChI=1S/C11H12BrFOS/c12-9-5-8(1-2-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2
InChIKeyVJFSAHVRFXYXIC-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.68
Rot. Bonds4

About [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol

[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol (PubChem CID 83236943) has the molecular formula C11H12BrFOS and a molecular weight of 291.19 g/mol. Its IUPAC name is [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol.

Molecular Properties

Compound Name[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
PubChem CID83236943
Molecular FormulaC11H12BrFOS
Molecular Weight291.19 g/mol
Exact Mass289.98
IUPAC Name[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
SMILESFc1ccc(OCC2(CS)CC2)cc1Br
InChIInChI=1S/C11H12BrFOS/c12-9-5-8(1-2-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2
InChIKeyVJFSAHVRFXYXIC-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol
CID 82719141
1-bromo-4-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65203699
2-[(3-bromo-4-fluorophenoxy)methyl]-2-methyloxirane
CID 83232877
[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
CID 83135175
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330
(3-bromo-4-fluorophenoxy)methyl-trifluoroboranuide
CID 83234936
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
2-bromo-4-(2,2-difluoroethoxy)-1-fluorobenzene
CID 83231769
4-[[1-(bromomethyl)cyclopropyl]methoxy]-1-chloro-2-fluorobenzene
CID 82716872
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The IUPAC name of [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol (CID 83236943) is [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol.
What is the SMILES notation for [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The canonical SMILES for [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol is Fc1ccc(OCC2(CS)CC2)cc1Br.
What is the InChIKey of [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol?
The InChIKey is VJFSAHVRFXYXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFOS/c12-9-5-8(1-2-10(9)13)14-6-11(7-15)3-4-11/h1-2,5,15H,3-4,6-7H2.
What are the key properties of [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol?
[1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol has a molecular weight of 291.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol is sourced from PubChem (CID 83236943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).