trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide

C6H6BF3NOS- — CID 106924364

IUPACtrifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide
SMILESC=C(CSc1ncco1)[B-](F)(F)F
InChIInChI=1S/C6H6BF3NOS/c1-5(7(8,9)10)4-13-6-11-2-3-12-6/h2-3H,1,4H2/q-1
InChIKeyKBXPBTMXVLWDSN-UHFFFAOYSA-N
MW207.99 g/mol
LogP2.71
Rot. Bonds4

About trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide

trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide (PubChem CID 106924364) has the molecular formula C6H6BF3NOS- and a molecular weight of 207.99 g/mol. Its IUPAC name is trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide
PubChem CID106924364
Molecular FormulaC6H6BF3NOS-
Molecular Weight207.99 g/mol
Exact Mass208.02
IUPAC Nametrifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide
SMILESC=C(CSc1ncco1)[B-](F)(F)F
InChIInChI=1S/C6H6BF3NOS/c1-5(7(8,9)10)4-13-6-11-2-3-12-6/h2-3H,1,4H2/q-1
InChIKeyKBXPBTMXVLWDSN-UHFFFAOYSA-N
XLogP2.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.99
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxazole, 2-(methylthio)-
CID 10931412
2-Butylsulfanyl-1,3-oxazole
CID 11171120
2-(3,4,4-Trifluoro-3-butenylthio)oxazole
CID 12993958
2-(3,4,4-Trifluoro-3-butenylsulfinyl)oxazole
CID 12993959
2-(4,4-Difluorobut-3-enylsulfanyl)-1,3-oxazole
CID 21850358
2-(4,4,4-Trifluorobut-1-enylsulfanyl)-1,3-oxazole
CID 66953876
2-(3,4,4-Trifluorobut-1-enylsulfinyl)-1,3-oxazole
CID 91101186
2-Butylsulfanyl-5-deuterio-1,3-oxazole
CID 134857604
Ethyl 2-fluoro-2-(1,3-oxazol-2-ylsulfanyl)acetate
CID 106920715
2-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)acetic acid
CID 106920780
2-(2-Bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-oxazole
CID 106920968
3,3,3-Trifluoro-2-(1,3-oxazol-2-ylsulfanyl)propan-1-amine
CID 106921809

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide (CID 106924364) is trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide is C=C(CSc1ncco1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide?
The InChIKey is KBXPBTMXVLWDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3NOS/c1-5(7(8,9)10)4-13-6-11-2-3-12-6/h2-3H,1,4H2/q-1.
What are the key properties of trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide has a molecular weight of 207.99 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(1,3-oxazol-2-ylsulfanyl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106924364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).