(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one

C5H5F3OS — CID 155400858

IUPAC(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one
SMILESO=C(C/C=C\S)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c6-5(7,8)4(9)2-1-3-10/h1,3,10H,2H2/b3-1-
InChIKeyDXCCBERDGVAOEK-IWQZZHSRSA-N
MW170.16 g/mol
LogP1.95
Rot. Bonds2

About (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one

(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one (PubChem CID 155400858) has the molecular formula C5H5F3OS and a molecular weight of 170.16 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one
PubChem CID155400858
Molecular FormulaC5H5F3OS
Molecular Weight170.16 g/mol
Exact Mass170.00
IUPAC Name(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one
SMILESO=C(C/C=C\S)C(F)(F)F
InChIInChI=1S/C5H5F3OS/c6-5(7,8)4(9)2-1-3-10/h1,3,10H,2H2/b3-1-
InChIKeyDXCCBERDGVAOEK-IWQZZHSRSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one (CID 155400858) is (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one is O=C(C/C=C\S)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one?
The InChIKey is DXCCBERDGVAOEK-IWQZZHSRSA-N. The full InChI is InChI=1S/C5H5F3OS/c6-5(7,8)4(9)2-1-3-10/h1,3,10H,2H2/b3-1-.
What are the key properties of (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one?
(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one has a molecular weight of 170.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one is sourced from PubChem (CID 155400858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).