butan-2-ylsulfanylmethyl(trifluoro)boranuide

C5H11BF3S- — CID 63704711

IUPACbutan-2-ylsulfanylmethyl(trifluoro)boranuide
SMILESCCC(C)SC[B-](F)(F)F
InChIInChI=1S/C5H11BF3S/c1-3-5(2)10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1
InChIKeyVRHFCRJBTFLUEJ-UHFFFAOYSA-N
MW171.02 g/mol
LogP2.90
Rot. Bonds4

About butan-2-ylsulfanylmethyl(trifluoro)boranuide

butan-2-ylsulfanylmethyl(trifluoro)boranuide (PubChem CID 63704711) has the molecular formula C5H11BF3S- and a molecular weight of 171.02 g/mol. Its IUPAC name is butan-2-ylsulfanylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Namebutan-2-ylsulfanylmethyl(trifluoro)boranuide
PubChem CID63704711
Molecular FormulaC5H11BF3S-
Molecular Weight171.02 g/mol
Exact Mass171.06
IUPAC Namebutan-2-ylsulfanylmethyl(trifluoro)boranuide
SMILESCCC(C)SC[B-](F)(F)F
InChIInChI=1S/C5H11BF3S/c1-3-5(2)10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1
InChIKeyVRHFCRJBTFLUEJ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylsulfanylmethyl(trifluoro)boranuide?
The IUPAC name of butan-2-ylsulfanylmethyl(trifluoro)boranuide (CID 63704711) is butan-2-ylsulfanylmethyl(trifluoro)boranuide.
What is the SMILES notation for butan-2-ylsulfanylmethyl(trifluoro)boranuide?
The canonical SMILES for butan-2-ylsulfanylmethyl(trifluoro)boranuide is CCC(C)SC[B-](F)(F)F.
What is the InChIKey of butan-2-ylsulfanylmethyl(trifluoro)boranuide?
The InChIKey is VRHFCRJBTFLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BF3S/c1-3-5(2)10-4-6(7,8)9/h5H,3-4H2,1-2H3/q-1.
What are the key properties of butan-2-ylsulfanylmethyl(trifluoro)boranuide?
butan-2-ylsulfanylmethyl(trifluoro)boranuide has a molecular weight of 171.02 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanylmethyl(trifluoro)boranuide is sourced from PubChem (CID 63704711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).