1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione

C5H5F3S2 — CID 89327974

IUPAC1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione
SMILESC=C(C(=S)CS)C(F)(F)F
InChIInChI=1S/C5H5F3S2/c1-3(4(10)2-9)5(6,7)8/h9H,1-2H2
InChIKeyCOQAYMVMZNDGNY-UHFFFAOYSA-N
MW186.22 g/mol
LogP2.40
Rot. Bonds2

About 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione

1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione (PubChem CID 89327974) has the molecular formula C5H5F3S2 and a molecular weight of 186.22 g/mol. Its IUPAC name is 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione.

Molecular Properties

Compound Name1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione
PubChem CID89327974
Molecular FormulaC5H5F3S2
Molecular Weight186.22 g/mol
Exact Mass185.98
IUPAC Name1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione
SMILESC=C(C(=S)CS)C(F)(F)F
InChIInChI=1S/C5H5F3S2/c1-3(4(10)2-9)5(6,7)8/h9H,1-2H2
InChIKeyCOQAYMVMZNDGNY-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione?
The IUPAC name of 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione (CID 89327974) is 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione.
What is the SMILES notation for 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione?
The canonical SMILES for 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione is C=C(C(=S)CS)C(F)(F)F.
What is the InChIKey of 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione?
The InChIKey is COQAYMVMZNDGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3S2/c1-3(4(10)2-9)5(6,7)8/h9H,1-2H2.
What are the key properties of 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione?
1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione has a molecular weight of 186.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyl-3-(trifluoromethyl)but-3-ene-2-thione is sourced from PubChem (CID 89327974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).