4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol

C11H14FNS — CID 170478306

IUPAC4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
SMILESNCc1cc(F)ccc1C=CCCS
InChIInChI=1S/C11H14FNS/c12-11-5-4-9(3-1-2-6-14)10(7-11)8-13/h1,3-5,7,14H,2,6,8,13H2
InChIKeyMIBHXXTZBYRWEN-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.62
Rot. Bonds4

About 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol

4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol (PubChem CID 170478306) has the molecular formula C11H14FNS and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
PubChem CID170478306
Molecular FormulaC11H14FNS
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
SMILESNCc1cc(F)ccc1C=CCCS
InChIInChI=1S/C11H14FNS/c12-11-5-4-9(3-1-2-6-14)10(7-11)8-13/h1,3-5,7,14H,2,6,8,13H2
InChIKeyMIBHXXTZBYRWEN-UHFFFAOYSA-N
XLogP2.62
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol (CID 170478306) is 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol is NCc1cc(F)ccc1C=CCCS.
What is the InChIKey of 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol?
The InChIKey is MIBHXXTZBYRWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c12-11-5-4-9(3-1-2-6-14)10(7-11)8-13/h1,3-5,7,14H,2,6,8,13H2.
What are the key properties of 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol?
4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol has a molecular weight of 211.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).