trifluoro(3-hydroxypropylsulfanylmethyl)boranuide

C4H9BF3OS- — CID 66126839

IUPACtrifluoro(3-hydroxypropylsulfanylmethyl)boranuide
SMILESOCCCSC[B-](F)(F)F
InChIInChI=1S/C4H9BF3OS/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2/q-1
InChIKeyUWGLGTFGOMANIC-UHFFFAOYSA-N
MW172.99 g/mol
LogP1.49
Rot. Bonds5

About trifluoro(3-hydroxypropylsulfanylmethyl)boranuide

trifluoro(3-hydroxypropylsulfanylmethyl)boranuide (PubChem CID 66126839) has the molecular formula C4H9BF3OS- and a molecular weight of 172.99 g/mol. Its IUPAC name is trifluoro(3-hydroxypropylsulfanylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(3-hydroxypropylsulfanylmethyl)boranuide
PubChem CID66126839
Molecular FormulaC4H9BF3OS-
Molecular Weight172.99 g/mol
Exact Mass173.04
IUPAC Nametrifluoro(3-hydroxypropylsulfanylmethyl)boranuide
SMILESOCCCSC[B-](F)(F)F
InChIInChI=1S/C4H9BF3OS/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2/q-1
InChIKeyUWGLGTFGOMANIC-UHFFFAOYSA-N
XLogP1.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.99
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-aminoethylsulfanylmethyl(trifluoro)boranuide
CID 63704456
9-(9-hydroxynonylsulfanyl)nonan-1-ol
CID 155127930
3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propan-1-ol
CID 116616904
potassium trifluoro(3-methylbutylsulfanylmethyl)boranuide
CID 107761100
potassium 2,3-dihydroxypropylsulfanylmethyl(trifluoro)boranuide
CID 79830634
1-(3-hydroxypropylsulfanyl)pentan-3-ol
CID 153445039
1,1,1-trifluoro-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66129131
3-(2,2,2-trifluoroethoxymethylsulfanyl)propan-1-ol
CID 106705407
5-(aminomethylsulfanyl)pentan-1-ol
CID 163537686
3-(cyclobutylmethylsulfanyl)propan-1-ol
CID 66127430
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3,4-dimethylpyrrole-2,5-dione
CID 106305095
1-[2-(3-hydroxypropylsulfanyl)ethyl]piperidine-2,6-dione
CID 106305045

Frequently Asked Questions

What is the IUPAC name of trifluoro(3-hydroxypropylsulfanylmethyl)boranuide?
The IUPAC name of trifluoro(3-hydroxypropylsulfanylmethyl)boranuide (CID 66126839) is trifluoro(3-hydroxypropylsulfanylmethyl)boranuide.
What is the SMILES notation for trifluoro(3-hydroxypropylsulfanylmethyl)boranuide?
The canonical SMILES for trifluoro(3-hydroxypropylsulfanylmethyl)boranuide is OCCCSC[B-](F)(F)F.
What is the InChIKey of trifluoro(3-hydroxypropylsulfanylmethyl)boranuide?
The InChIKey is UWGLGTFGOMANIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BF3OS/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2/q-1.
What are the key properties of trifluoro(3-hydroxypropylsulfanylmethyl)boranuide?
trifluoro(3-hydroxypropylsulfanylmethyl)boranuide has a molecular weight of 172.99 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(3-hydroxypropylsulfanylmethyl)boranuide is sourced from PubChem (CID 66126839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).