(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol

C9H9F3OS — CID 118988132

IUPAC(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol
SMILESC=CC[C@@](O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-2-5-8(13,9(10,11)12)7-4-3-6-14-7/h2-4,6,13H,1,5H2/t8-/m1/s1
InChIKeyVGNSDIMVRGPAIZ-MRVPVSSYSA-N
MW222.23 g/mol
LogP3.07
Rot. Bonds3

About (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol

(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol (PubChem CID 118988132) has the molecular formula C9H9F3OS and a molecular weight of 222.23 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol
PubChem CID118988132
Molecular FormulaC9H9F3OS
Molecular Weight222.23 g/mol
Exact Mass222.03
IUPAC Name(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol
SMILESC=CC[C@@](O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3OS/c1-2-5-8(13,9(10,11)12)7-4-3-6-14-7/h2-4,6,13H,1,5H2/t8-/m1/s1
InChIKeyVGNSDIMVRGPAIZ-MRVPVSSYSA-N
XLogP3.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.07
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 (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol (CID 118988132) is (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol is C=CC[C@@](O)(c1cccs1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol?
The InChIKey is VGNSDIMVRGPAIZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9F3OS/c1-2-5-8(13,9(10,11)12)7-4-3-6-14-7/h2-4,6,13H,1,5H2/t8-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol?
(2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol has a molecular weight of 222.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-thiophen-2-ylpent-4-en-2-ol is sourced from PubChem (CID 118988132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).