4-fluoro-3-pentan-3-ylbenzenethiol

C11H15FS — CID 143472032

IUPAC4-fluoro-3-pentan-3-ylbenzenethiol
SMILESCCC(CC)c1cc(S)ccc1F
InChIInChI=1S/C11H15FS/c1-3-8(4-2)10-7-9(13)5-6-11(10)12/h5-8,13H,3-4H2,1-2H3
InChIKeyCCHJFKWEKUDKGF-UHFFFAOYSA-N
MW198.31 g/mol
LogP4.02
Rot. Bonds3

About 4-fluoro-3-pentan-3-ylbenzenethiol

4-fluoro-3-pentan-3-ylbenzenethiol (PubChem CID 143472032) has the molecular formula C11H15FS and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-fluoro-3-pentan-3-ylbenzenethiol.

Molecular Properties

Compound Name4-fluoro-3-pentan-3-ylbenzenethiol
PubChem CID143472032
Molecular FormulaC11H15FS
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name4-fluoro-3-pentan-3-ylbenzenethiol
SMILESCCC(CC)c1cc(S)ccc1F
InChIInChI=1S/C11H15FS/c1-3-8(4-2)10-7-9(13)5-6-11(10)12/h5-8,13H,3-4H2,1-2H3
InChIKeyCCHJFKWEKUDKGF-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 54.02
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

2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
3-ethyl-4-fluorobenzenethiol
CID 91874078
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056
3-(ethylamino)-4-fluorobenzenethiol
CID 135220038
2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
CID 83931680
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
5-(5-bromo-2-fluorophenyl)heptane-2,3-diol
CID 83933935
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696
1-(3-fluoro-4-pentan-3-ylphenyl)ethanamine
CID 83834604
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-pentan-3-ylbenzenethiol?
The IUPAC name of 4-fluoro-3-pentan-3-ylbenzenethiol (CID 143472032) is 4-fluoro-3-pentan-3-ylbenzenethiol.
What is the SMILES notation for 4-fluoro-3-pentan-3-ylbenzenethiol?
The canonical SMILES for 4-fluoro-3-pentan-3-ylbenzenethiol is CCC(CC)c1cc(S)ccc1F.
What is the InChIKey of 4-fluoro-3-pentan-3-ylbenzenethiol?
The InChIKey is CCHJFKWEKUDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FS/c1-3-8(4-2)10-7-9(13)5-6-11(10)12/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-3-pentan-3-ylbenzenethiol?
4-fluoro-3-pentan-3-ylbenzenethiol has a molecular weight of 198.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-pentan-3-ylbenzenethiol is sourced from PubChem (CID 143472032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).