trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide

C7H12BF3NS- — CID 56655986

IUPACtrifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide
SMILESC=C(CN1CCSCC1)[B-](F)(F)F
InChIInChI=1S/C7H12BF3NS/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h1-6H2/q-1
InChIKeyGEZUKWMSMAOJGW-UHFFFAOYSA-N
MW210.05 g/mol
LogP1.98
Rot. Bonds3

About trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide

trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide (PubChem CID 56655986) has the molecular formula C7H12BF3NS- and a molecular weight of 210.05 g/mol. Its IUPAC name is trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide.

Molecular Properties

Compound Nametrifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide
PubChem CID56655986
Molecular FormulaC7H12BF3NS-
Molecular Weight210.05 g/mol
Exact Mass210.07
IUPAC Nametrifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide
SMILESC=C(CN1CCSCC1)[B-](F)(F)F
InChIInChI=1S/C7H12BF3NS/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h1-6H2/q-1
InChIKeyGEZUKWMSMAOJGW-UHFFFAOYSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.05
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide?
The IUPAC name of trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide (CID 56655986) is trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide.
What is the SMILES notation for trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide?
The canonical SMILES for trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide is C=C(CN1CCSCC1)[B-](F)(F)F.
What is the InChIKey of trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide?
The InChIKey is GEZUKWMSMAOJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BF3NS/c1-7(8(9,10)11)6-12-2-4-13-5-3-12/h1-6H2/q-1.
What are the key properties of trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide?
trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide has a molecular weight of 210.05 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide is sourced from PubChem (CID 56655986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).