2-butylbenzenethiol;trihydrofluoride

C10H17F3S — CID 173024842

IUPAC2-butylbenzenethiol;trihydrofluoride
SMILESCCCCc1ccccc1S.F.F.F
InChIInChI=1S/C10H14S.3FH/c1-2-3-6-9-7-4-5-8-10(9)11;;;/h4-5,7-8,11H,2-3,6H2,1H3;3*1H
InChIKeyAQMKGESDRUPUHL-UHFFFAOYSA-N
MW226.31 g/mol
LogP3.78
Rot. Bonds3

About 2-butylbenzenethiol;trihydrofluoride

2-butylbenzenethiol;trihydrofluoride (PubChem CID 173024842) has the molecular formula C10H17F3S and a molecular weight of 226.31 g/mol. Its IUPAC name is 2-butylbenzenethiol;trihydrofluoride.

Molecular Properties

Compound Name2-butylbenzenethiol;trihydrofluoride
PubChem CID173024842
Molecular FormulaC10H17F3S
Molecular Weight226.31 g/mol
Exact Mass226.10
IUPAC Name2-butylbenzenethiol;trihydrofluoride
SMILESCCCCc1ccccc1S.F.F.F
InChIInChI=1S/C10H14S.3FH/c1-2-3-6-9-7-4-5-8-10(9)11;;;/h4-5,7-8,11H,2-3,6H2,1H3;3*1H
InChIKeyAQMKGESDRUPUHL-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 2-butylbenzenethiol;trihydrofluoride?
The IUPAC name of 2-butylbenzenethiol;trihydrofluoride (CID 173024842) is 2-butylbenzenethiol;trihydrofluoride.
What is the SMILES notation for 2-butylbenzenethiol;trihydrofluoride?
The canonical SMILES for 2-butylbenzenethiol;trihydrofluoride is CCCCc1ccccc1S.F.F.F.
What is the InChIKey of 2-butylbenzenethiol;trihydrofluoride?
The InChIKey is AQMKGESDRUPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S.3FH/c1-2-3-6-9-7-4-5-8-10(9)11;;;/h4-5,7-8,11H,2-3,6H2,1H3;3*1H.
What are the key properties of 2-butylbenzenethiol;trihydrofluoride?
2-butylbenzenethiol;trihydrofluoride has a molecular weight of 226.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbenzenethiol;trihydrofluoride is sourced from PubChem (CID 173024842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).