4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol

C8H9FN2S — CID 170477737

IUPAC4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol
SMILESFc1ncc(C=CCCS)cn1
InChIInChI=1S/C8H9FN2S/c9-8-10-5-7(6-11-8)3-1-2-4-12/h1,3,5-6,12H,2,4H2
InChIKeyZKUZALFMPDJEHW-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.95
Rot. Bonds3

About 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol

4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol (PubChem CID 170477737) has the molecular formula C8H9FN2S and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol
PubChem CID170477737
Molecular FormulaC8H9FN2S
Molecular Weight184.24 g/mol
Exact Mass184.05
IUPAC Name4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol
SMILESFc1ncc(C=CCCS)cn1
InChIInChI=1S/C8H9FN2S/c9-8-10-5-7(6-11-8)3-1-2-4-12/h1,3,5-6,12H,2,4H2
InChIKeyZKUZALFMPDJEHW-UHFFFAOYSA-N
XLogP1.95
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139748751
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CID 140410965
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CID 141491420
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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol (CID 170477737) is 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol is Fc1ncc(C=CCCS)cn1.
What is the InChIKey of 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol?
The InChIKey is ZKUZALFMPDJEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2S/c9-8-10-5-7(6-11-8)3-1-2-4-12/h1,3,5-6,12H,2,4H2.
What are the key properties of 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol?
4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol has a molecular weight of 184.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropyrimidin-5-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170477737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).