trifluoro(2-methylpropylsulfanylmethyl)boranuide

C5H11BF3S- — CID 63704974

IUPACtrifluoro(2-methylpropylsulfanylmethyl)boranuide
SMILESCC(C)CSC[B-](F)(F)F
InChIInChI=1S/C5H11BF3S/c1-5(2)3-10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1
InChIKeyAQGHBECUVYXCAM-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.76
Rot. Bonds4

About trifluoro(2-methylpropylsulfanylmethyl)boranuide

trifluoro(2-methylpropylsulfanylmethyl)boranuide (PubChem CID 63704974) has the molecular formula C5H11BF3S- and a molecular weight of 171.02 g/mol. Its IUPAC name is trifluoro(2-methylpropylsulfanylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(2-methylpropylsulfanylmethyl)boranuide
PubChem CID63704974
Molecular FormulaC5H11BF3S-
Molecular Weight171.02 g/mol
Exact Mass171.06
IUPAC Nametrifluoro(2-methylpropylsulfanylmethyl)boranuide
SMILESCC(C)CSC[B-](F)(F)F
InChIInChI=1S/C5H11BF3S/c1-5(2)3-10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1
InChIKeyAQGHBECUVYXCAM-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 52.76
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(propan-2-ylsulfanylmethyl)boranuide
CID 63702357
Tert-butylsulfanylmethyl(trifluoro)boranuide
CID 63704707
Trifluoro(propylsulfanylmethyl)boranuide
CID 63704709
Butan-2-ylsulfanylmethyl(trifluoro)boranuide
CID 63704711
Trifluoro(pentylsulfanylmethyl)boranuide
CID 107761095
Trifluoro(3-methylbutan-2-ylsulfanylmethyl)boranuide
CID 107761097
Trifluoro(2-methylbutylsulfanylmethyl)boranuide
CID 107761099
Trifluoro(3-methylbutylsulfanylmethyl)boranuide
CID 107761101
Trifluoro(3-methylsulfanylpropylsulfanylmethyl)boranuide
CID 133679127
CID 91569713
CID 91569713
CID 174039555
CID 174039555

Frequently Asked Questions

What is the IUPAC name of trifluoro(2-methylpropylsulfanylmethyl)boranuide?
The IUPAC name of trifluoro(2-methylpropylsulfanylmethyl)boranuide (CID 63704974) is trifluoro(2-methylpropylsulfanylmethyl)boranuide.
What is the SMILES notation for trifluoro(2-methylpropylsulfanylmethyl)boranuide?
The canonical SMILES for trifluoro(2-methylpropylsulfanylmethyl)boranuide is CC(C)CSC[B-](F)(F)F.
What is the InChIKey of trifluoro(2-methylpropylsulfanylmethyl)boranuide?
The InChIKey is AQGHBECUVYXCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BF3S/c1-5(2)3-10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1.
What are the key properties of trifluoro(2-methylpropylsulfanylmethyl)boranuide?
trifluoro(2-methylpropylsulfanylmethyl)boranuide has a molecular weight of 171.02 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(2-methylpropylsulfanylmethyl)boranuide is sourced from PubChem (CID 63704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).