4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol

C12H15FOS — CID 170478614

IUPAC4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
SMILESCCOc1ccc(C=CCCS)c(F)c1
InChIInChI=1S/C12H15FOS/c1-2-14-11-7-6-10(12(13)9-11)5-3-4-8-15/h3,5-7,9,15H,2,4,8H2,1H3
InChIKeyYJQQQKQQBRUJHA-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.56
Rot. Bonds5

About 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol

4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol (PubChem CID 170478614) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
PubChem CID170478614
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
SMILESCCOc1ccc(C=CCCS)c(F)c1
InChIInChI=1S/C12H15FOS/c1-2-14-11-7-6-10(12(13)9-11)5-3-4-8-15/h3,5-7,9,15H,2,4,8H2,1H3
InChIKeyYJQQQKQQBRUJHA-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.56
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 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol (CID 170478614) is 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol is CCOc1ccc(C=CCCS)c(F)c1.
What is the InChIKey of 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol?
The InChIKey is YJQQQKQQBRUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS/c1-2-14-11-7-6-10(12(13)9-11)5-3-4-8-15/h3,5-7,9,15H,2,4,8H2,1H3.
What are the key properties of 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol?
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol has a molecular weight of 226.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).