3-cyclobutylbenzenethiol

C10H12S — CID 139494537

IUPAC3-cyclobutylbenzenethiol
SMILESSc1cccc(C2CCC2)c1
InChIInChI=1S/C10H12S/c11-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,11H,1,3-4H2
InChIKeyWNCABWQILDEAOA-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.24
Rot. Bonds1

About 3-cyclobutylbenzenethiol

3-cyclobutylbenzenethiol (PubChem CID 139494537) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 3-cyclobutylbenzenethiol.

Molecular Properties

Compound Name3-cyclobutylbenzenethiol
PubChem CID139494537
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name3-cyclobutylbenzenethiol
SMILESSc1cccc(C2CCC2)c1
InChIInChI=1S/C10H12S/c11-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,11H,1,3-4H2
InChIKeyWNCABWQILDEAOA-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 116988736
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1-chloro-3-cyclobutylbenzene;methane
CID 178166077
2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
CID 114605676
2-(3-cyclobutylphenyl)cycloheptan-1-ol
CID 114605746
(3-cyclohexylphenyl)methanethiol
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1-cyclohexyl-3-iodobenzene
CID 155943278
3-cycloheptylaniline
CID 22019641
3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol
CID 124636072
3-cyclohexylphenol
CID 16036
(1R)-1-(3-cyclobutylphenyl)-2,2,2-trifluoroethanol
CID 104939857

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutylbenzenethiol?
The IUPAC name of 3-cyclobutylbenzenethiol (CID 139494537) is 3-cyclobutylbenzenethiol.
What is the SMILES notation for 3-cyclobutylbenzenethiol?
The canonical SMILES for 3-cyclobutylbenzenethiol is Sc1cccc(C2CCC2)c1.
What is the InChIKey of 3-cyclobutylbenzenethiol?
The InChIKey is WNCABWQILDEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c11-10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8,11H,1,3-4H2.
What are the key properties of 3-cyclobutylbenzenethiol?
3-cyclobutylbenzenethiol has a molecular weight of 164.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylbenzenethiol is sourced from PubChem (CID 139494537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).