2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol

C3HBrF6S — CID 138490922

IUPAC2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol
SMILESFC(F)(F)C(S)(Br)C(F)(F)F
InChIInChI=1S/C3HBrF6S/c4-1(11,2(5,6)7)3(8,9)10/h11H
InChIKeyXAJJCAJFBHBUPV-UHFFFAOYSA-N
MW263.00 g/mol
LogP3.13
Rot. Bonds

About 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol

2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol (PubChem CID 138490922) has the molecular formula C3HBrF6S and a molecular weight of 263.00 g/mol. Its IUPAC name is 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol.

Molecular Properties

Compound Name2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol
PubChem CID138490922
Molecular FormulaC3HBrF6S
Molecular Weight263.00 g/mol
Exact Mass261.89
IUPAC Name2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol
SMILESFC(F)(F)C(S)(Br)C(F)(F)F
InChIInChI=1S/C3HBrF6S/c4-1(11,2(5,6)7)3(8,9)10/h11H
InChIKeyXAJJCAJFBHBUPV-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.00
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol?
The IUPAC name of 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol (CID 138490922) is 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol.
What is the SMILES notation for 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol?
The canonical SMILES for 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol is FC(F)(F)C(S)(Br)C(F)(F)F.
What is the InChIKey of 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol?
The InChIKey is XAJJCAJFBHBUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF6S/c4-1(11,2(5,6)7)3(8,9)10/h11H.
What are the key properties of 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol?
2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol has a molecular weight of 263.00 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1,3,3,3-hexafluoropropane-2-thiol is sourced from PubChem (CID 138490922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).