(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol

C9H8F4OS — CID 165415754

IUPAC(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccsc1)C(F)(F)F
InChIInChI=1S/C9H8F4OS/c1-2-8(10,9(11,12)13)7(14)6-3-4-15-5-6/h2-5,7,14H,1H2/t7-,8+/m0/s1
InChIKeyBZOCMJSOBCIXNW-JGVFFNPUSA-N
MW240.22 g/mol
LogP3.24
Rot. Bonds3

About (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol

(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 165415754) has the molecular formula C9H8F4OS and a molecular weight of 240.22 g/mol. Its IUPAC name is (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID165415754
Molecular FormulaC9H8F4OS
Molecular Weight240.22 g/mol
Exact Mass240.02
IUPAC Name(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@](F)([C@@H](O)c1ccsc1)C(F)(F)F
InChIInChI=1S/C9H8F4OS/c1-2-8(10,9(11,12)13)7(14)6-3-4-15-5-6/h2-5,7,14H,1H2/t7-,8+/m0/s1
InChIKeyBZOCMJSOBCIXNW-JGVFFNPUSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol (CID 165415754) is (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol is C=C[C@@](F)([C@@H](O)c1ccsc1)C(F)(F)F.
What is the InChIKey of (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is BZOCMJSOBCIXNW-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H8F4OS/c1-2-8(10,9(11,12)13)7(14)6-3-4-15-5-6/h2-5,7,14H,1H2/t7-,8+/m0/s1.
What are the key properties of (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol?
(1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 240.22 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-fluoro-1-thiophen-3-yl-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 165415754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).