3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide

C10H10BClF3S- — CID 106747082

IUPAC3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F
InChIInChI=1S/C10H10BClF3S/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9/h2-5H,1,6-7H2/q-1
InChIKeyNOGZCXCHMFWKBL-UHFFFAOYSA-N
MW265.52 g/mol
LogP4.52
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide

3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106747082) has the molecular formula C10H10BClF3S- and a molecular weight of 265.52 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106747082
Molecular FormulaC10H10BClF3S-
Molecular Weight265.52 g/mol
Exact Mass265.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F
InChIInChI=1S/C10H10BClF3S/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9/h2-5H,1,6-7H2/q-1
InChIKeyNOGZCXCHMFWKBL-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.52
LogP ≤ 54.52
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-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide (CID 106747082) is 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide is C=C(CSCc1ccc(Cl)cc1)[B-](F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is NOGZCXCHMFWKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClF3S/c1-8(11(13,14)15)6-16-7-9-2-4-10(12)5-3-9/h2-5H,1,6-7H2/q-1.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide?
3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 265.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106747082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).