4-(cyclohexyloxymethyl)benzenethiol

C13H18OS — CID 91656879

IUPAC4-(cyclohexyloxymethyl)benzenethiol
SMILESSc1ccc(COC2CCCCC2)cc1
InChIInChI=1S/C13H18OS/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h6-9,12,15H,1-5,10H2
InChIKeyXGHJABOMUOTKNH-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.82
Rot. Bonds3

About 4-(cyclohexyloxymethyl)benzenethiol

4-(cyclohexyloxymethyl)benzenethiol (PubChem CID 91656879) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 4-(cyclohexyloxymethyl)benzenethiol.

Molecular Properties

Compound Name4-(cyclohexyloxymethyl)benzenethiol
PubChem CID91656879
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name4-(cyclohexyloxymethyl)benzenethiol
SMILESSc1ccc(COC2CCCCC2)cc1
InChIInChI=1S/C13H18OS/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h6-9,12,15H,1-5,10H2
InChIKeyXGHJABOMUOTKNH-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.82
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

Dibenzyl ether
CID 7657
Bis(1-phenylethyl) ether
CID 62342
2H-Pyran, 3,6-dihydro-4-methyl-2-phenyl-
CID 108443
2H-Pyran, 3,6-dihydro-4,6-dimethyl-2-phenyl-
CID 107070
5,6-dihydro-4-methyl-2-phenyl-2H-pyran
CID 108442
Benzyl 2-phenylethyl ether
CID 108637
2H-Pyran, 3,6-dihydro-2,4-dimethyl-6-phenyl-
CID 107069
[(Cyclopent-3-en-1-yloxy)methyl]benzene
CID 11788566
Benzyl thioacetate
CID 15361230
((1-Phenylethoxy)methyl)benzene
CID 11127587
{1-[(Propan-2-yl)oxy]ethyl}benzene
CID 15584172
(1-Ethoxypropyl)benzene
CID 316701

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexyloxymethyl)benzenethiol?
The IUPAC name of 4-(cyclohexyloxymethyl)benzenethiol (CID 91656879) is 4-(cyclohexyloxymethyl)benzenethiol.
What is the SMILES notation for 4-(cyclohexyloxymethyl)benzenethiol?
The canonical SMILES for 4-(cyclohexyloxymethyl)benzenethiol is Sc1ccc(COC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexyloxymethyl)benzenethiol?
The InChIKey is XGHJABOMUOTKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c15-13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h6-9,12,15H,1-5,10H2.
What are the key properties of 4-(cyclohexyloxymethyl)benzenethiol?
4-(cyclohexyloxymethyl)benzenethiol has a molecular weight of 222.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyloxymethyl)benzenethiol is sourced from PubChem (CID 91656879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).