3-(2,2-dimethylpropyl)-4-fluorobenzenethiol

C11H15FS — CID 143689241

IUPAC3-(2,2-dimethylpropyl)-4-fluorobenzenethiol
SMILESCC(C)(C)Cc1cc(S)ccc1F
InChIInChI=1S/C11H15FS/c1-11(2,3)7-8-6-9(13)4-5-10(8)12/h4-6,13H,7H2,1-3H3
InChIKeyZWSSGXXUCUFCEZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.70
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol

3-(2,2-dimethylpropyl)-4-fluorobenzenethiol (PubChem CID 143689241) has the molecular formula C11H15FS and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-fluorobenzenethiol
PubChem CID143689241
Molecular FormulaC11H15FS
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name3-(2,2-dimethylpropyl)-4-fluorobenzenethiol
SMILESCC(C)(C)Cc1cc(S)ccc1F
InChIInChI=1S/C11H15FS/c1-11(2,3)7-8-6-9(13)4-5-10(8)12/h4-6,13H,7H2,1-3H3
InChIKeyZWSSGXXUCUFCEZ-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-fluorobenzenethiol
CID 91874078
3-(ethylamino)-4-fluorobenzenethiol
CID 135220038
[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
CID 158120575
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene
CID 158638695
4-fluoro-3-pentan-3-ylbenzenethiol
CID 143472032
6-(2,2-dimethylpropyl)-2,3-difluorophenol
CID 58149383
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481
1-(2-fluoro-5-methylphenyl)-2-methylpropan-2-ol
CID 142848449
2-ethylbenzene-1,4-dithiol
CID 67232753
1,4-bis(2,2-dimethylpropyl)-2,3,5-trifluorobenzene
CID 164762951
2-[(2,5-difluorophenyl)methyl]-2-methylbutan-1-amine
CID 62724715

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol (CID 143689241) is 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol is CC(C)(C)Cc1cc(S)ccc1F.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol?
The InChIKey is ZWSSGXXUCUFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FS/c1-11(2,3)7-8-6-9(13)4-5-10(8)12/h4-6,13H,7H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol?
3-(2,2-dimethylpropyl)-4-fluorobenzenethiol has a molecular weight of 198.31 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-fluorobenzenethiol is sourced from PubChem (CID 143689241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).