[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol

C15H21BrOS — CID 83135175

IUPAC[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
SMILESCc1cc(OCC2(CS)CCCCC2)ccc1Br
InChIInChI=1S/C15H21BrOS/c1-12-9-13(5-6-14(12)16)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10-11H2,1H3
InChIKeyXYMARUDKVUEVSG-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.02
Rot. Bonds4

About [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol

[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol (PubChem CID 83135175) has the molecular formula C15H21BrOS and a molecular weight of 329.30 g/mol. Its IUPAC name is [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
PubChem CID83135175
Molecular FormulaC15H21BrOS
Molecular Weight329.30 g/mol
Exact Mass328.05
IUPAC Name[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
SMILESCc1cc(OCC2(CS)CCCCC2)ccc1Br
InChIInChI=1S/C15H21BrOS/c1-12-9-13(5-6-14(12)16)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10-11H2,1H3
InChIKeyXYMARUDKVUEVSG-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.02
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-[(3-bromo-4-fluorophenoxy)methyl]cyclopropyl]methanethiol
CID 83236943
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclohexyl]methanethiol
CID 82719369
2-bromo-5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-dimethylbenzene
CID 107723040
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
CID 115403065
[1-[(4-chloro-3-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003191
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
CID 79015613
[1-[(4-chloro-3-fluorophenoxy)methyl]cyclopropyl]methanethiol
CID 82719141
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol?
The IUPAC name of [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol (CID 83135175) is [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol.
What is the SMILES notation for [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol?
The canonical SMILES for [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol is Cc1cc(OCC2(CS)CCCCC2)ccc1Br.
What is the InChIKey of [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol?
The InChIKey is XYMARUDKVUEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrOS/c1-12-9-13(5-6-14(12)16)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10-11H2,1H3.
What are the key properties of [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol?
[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol has a molecular weight of 329.30 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol is sourced from PubChem (CID 83135175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).