(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide

C7H6BClF3S- — CID 63702882

IUPAC(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide
SMILESF[B-](F)(F)CSc1cccc(Cl)c1
InChIInChI=1S/C7H6BClF3S/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4H,5H2/q-1
InChIKeyMKTZKXPUMLUOQN-UHFFFAOYSA-N
MW225.45 g/mol
LogP3.82
Rot. Bonds3

About (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide

(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide (PubChem CID 63702882) has the molecular formula C7H6BClF3S- and a molecular weight of 225.45 g/mol. Its IUPAC name is (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide
PubChem CID63702882
Molecular FormulaC7H6BClF3S-
Molecular Weight225.45 g/mol
Exact Mass224.99
IUPAC Name(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide
SMILESF[B-](F)(F)CSc1cccc(Cl)c1
InChIInChI=1S/C7H6BClF3S/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4H,5H2/q-1
InChIKeyMKTZKXPUMLUOQN-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.45
LogP ≤ 53.82
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 (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide?
The IUPAC name of (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide (CID 63702882) is (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide.
What is the SMILES notation for (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide?
The canonical SMILES for (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide is F[B-](F)(F)CSc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide?
The InChIKey is MKTZKXPUMLUOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClF3S/c9-6-2-1-3-7(4-6)13-5-8(10,11)12/h1-4H,5H2/q-1.
What are the key properties of (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide?
(3-chlorophenyl)sulfanylmethyl-trifluoroboranuide has a molecular weight of 225.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)sulfanylmethyl-trifluoroboranuide is sourced from PubChem (CID 63702882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).