4-ethylbenzenethiol;trihydrofluoride

C8H13F3S — CID 173110681

IUPAC4-ethylbenzenethiol;trihydrofluoride
SMILESCCc1ccc(S)cc1.F.F.F
InChIInChI=1S/C8H10S.3FH/c1-2-7-3-5-8(9)6-4-7;;;/h3-6,9H,2H2,1H3;3*1H
InChIKeyVTACADBQLRLREG-UHFFFAOYSA-N
MW198.25 g/mol
LogP3.00
Rot. Bonds1

About 4-ethylbenzenethiol;trihydrofluoride

4-ethylbenzenethiol;trihydrofluoride (PubChem CID 173110681) has the molecular formula C8H13F3S and a molecular weight of 198.25 g/mol. Its IUPAC name is 4-ethylbenzenethiol;trihydrofluoride.

Molecular Properties

Compound Name4-ethylbenzenethiol;trihydrofluoride
PubChem CID173110681
Molecular FormulaC8H13F3S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name4-ethylbenzenethiol;trihydrofluoride
SMILESCCc1ccc(S)cc1.F.F.F
InChIInChI=1S/C8H10S.3FH/c1-2-7-3-5-8(9)6-4-7;;;/h3-6,9H,2H2,1H3;3*1H
InChIKeyVTACADBQLRLREG-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 53.00
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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1-ethyl-4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]benzene
CID 102370536
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
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1-ethyl-4-methylbenzene;propane
CID 144580802
CID 57436075
CID 57436075
1,4-diethylbenzene;heptane
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Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzenethiol;trihydrofluoride?
The IUPAC name of 4-ethylbenzenethiol;trihydrofluoride (CID 173110681) is 4-ethylbenzenethiol;trihydrofluoride.
What is the SMILES notation for 4-ethylbenzenethiol;trihydrofluoride?
The canonical SMILES for 4-ethylbenzenethiol;trihydrofluoride is CCc1ccc(S)cc1.F.F.F.
What is the InChIKey of 4-ethylbenzenethiol;trihydrofluoride?
The InChIKey is VTACADBQLRLREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.3FH/c1-2-7-3-5-8(9)6-4-7;;;/h3-6,9H,2H2,1H3;3*1H.
What are the key properties of 4-ethylbenzenethiol;trihydrofluoride?
4-ethylbenzenethiol;trihydrofluoride has a molecular weight of 198.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzenethiol;trihydrofluoride is sourced from PubChem (CID 173110681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).