trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide

C6H13BF3S- — CID 107761097

IUPACtrifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide
SMILESCC(C)C(C)SC[B-](F)(F)F
InChIInChI=1S/C6H13BF3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3/q-1
InChIKeyAIBSTDAHXWHHEG-UHFFFAOYSA-N
MW185.04 g/mol
LogP3.15
Rot. Bonds4

About trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide

trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide (PubChem CID 107761097) has the molecular formula C6H13BF3S- and a molecular weight of 185.04 g/mol. Its IUPAC name is trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide
PubChem CID107761097
Molecular FormulaC6H13BF3S-
Molecular Weight185.04 g/mol
Exact Mass185.08
IUPAC Nametrifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide
SMILESCC(C)C(C)SC[B-](F)(F)F
InChIInChI=1S/C6H13BF3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3/q-1
InChIKeyAIBSTDAHXWHHEG-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.04
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Butylsulfanylmethyl(trifluoro)boranuide
CID 63701834
Trifluoro(propylsulfanylmethyl)boranuide
CID 63704709
Butan-2-ylsulfanylmethyl(trifluoro)boranuide
CID 63704711
Trifluoro(2-methylpropylsulfanylmethyl)boranuide
CID 63704974
Trifluoro(2-methylbutylsulfanylmethyl)boranuide
CID 107761099
Trifluoro(3-methylbutylsulfanylmethyl)boranuide
CID 107761101
CID 88395948
CID 88395948
CID 174008925
CID 174008925
CID 174039555
CID 174039555
CID 174466739
CID 174466739
Potassium trifluoro(2-methylpropylsulfanylmethyl)boranuide
CID 63704973
Potassium trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide
CID 107761096

Frequently Asked Questions

What is the IUPAC name of trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide?
The IUPAC name of trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide (CID 107761097) is trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide.
What is the SMILES notation for trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide?
The canonical SMILES for trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide is CC(C)C(C)SC[B-](F)(F)F.
What is the InChIKey of trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide?
The InChIKey is AIBSTDAHXWHHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BF3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3/q-1.
What are the key properties of trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide?
trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide has a molecular weight of 185.04 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide is sourced from PubChem (CID 107761097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).