trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide

C9H11BF3S- — CID 63703401

IUPACtrifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
SMILESCc1cccc(CSC[B-](F)(F)F)c1
InChIInChI=1S/C9H11BF3S/c1-8-3-2-4-9(5-8)6-14-7-10(11,12)13/h2-5H,6-7H2,1H3/q-1
InChIKeyXPYONFWKVRUDJL-UHFFFAOYSA-N
MW219.06 g/mol
LogP3.61
Rot. Bonds4

About trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide

trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide (PubChem CID 63703401) has the molecular formula C9H11BF3S- and a molecular weight of 219.06 g/mol. Its IUPAC name is trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
PubChem CID63703401
Molecular FormulaC9H11BF3S-
Molecular Weight219.06 g/mol
Exact Mass219.06
IUPAC Nametrifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
SMILESCc1cccc(CSC[B-](F)(F)F)c1
InChIInChI=1S/C9H11BF3S/c1-8-3-2-4-9(5-8)6-14-7-10(11,12)13/h2-5H,6-7H2,1H3/q-1
InChIKeyXPYONFWKVRUDJL-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.06
LogP ≤ 53.61
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

3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
2-[(3-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070956
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide?
The IUPAC name of trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide (CID 63703401) is trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide.
What is the SMILES notation for trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide?
The canonical SMILES for trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide is Cc1cccc(CSC[B-](F)(F)F)c1.
What is the InChIKey of trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide?
The InChIKey is XPYONFWKVRUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3S/c1-8-3-2-4-9(5-8)6-14-7-10(11,12)13/h2-5H,6-7H2,1H3/q-1.
What are the key properties of trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide?
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide has a molecular weight of 219.06 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide is sourced from PubChem (CID 63703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).