3-(2,6-difluorophenyl)butane-1-thiol

C10H12F2S — CID 83925324

IUPAC3-(2,6-difluorophenyl)butane-1-thiol
SMILESCC(CCS)c1c(F)cccc1F
InChIInChI=1S/C10H12F2S/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-4,7,13H,5-6H2,1H3
InChIKeyFFPHYLICIALTLQ-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.39
Rot. Bonds3

About 3-(2,6-difluorophenyl)butane-1-thiol

3-(2,6-difluorophenyl)butane-1-thiol (PubChem CID 83925324) has the molecular formula C10H12F2S and a molecular weight of 202.27 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)butane-1-thiol
PubChem CID83925324
Molecular FormulaC10H12F2S
Molecular Weight202.27 g/mol
Exact Mass202.06
IUPAC Name3-(2,6-difluorophenyl)butane-1-thiol
SMILESCC(CCS)c1c(F)cccc1F
InChIInChI=1S/C10H12F2S/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-4,7,13H,5-6H2,1H3
InChIKeyFFPHYLICIALTLQ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)butane-1-thiol?
The IUPAC name of 3-(2,6-difluorophenyl)butane-1-thiol (CID 83925324) is 3-(2,6-difluorophenyl)butane-1-thiol.
What is the SMILES notation for 3-(2,6-difluorophenyl)butane-1-thiol?
The canonical SMILES for 3-(2,6-difluorophenyl)butane-1-thiol is CC(CCS)c1c(F)cccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)butane-1-thiol?
The InChIKey is FFPHYLICIALTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2S/c1-7(5-6-13)10-8(11)3-2-4-9(10)12/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)butane-1-thiol?
3-(2,6-difluorophenyl)butane-1-thiol has a molecular weight of 202.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)butane-1-thiol is sourced from PubChem (CID 83925324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).