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

C10H12FNS — CID 170478004

IUPAC4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
SMILESNc1c(F)cccc1C=CCCS
InChIInChI=1S/C10H12FNS/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7,12H2
InChIKeyOAZLZIHGVAGXMM-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.74
Rot. Bonds3

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

4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol (PubChem CID 170478004) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
PubChem CID170478004
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
SMILESNc1c(F)cccc1C=CCCS
InChIInChI=1S/C10H12FNS/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7,12H2
InChIKeyOAZLZIHGVAGXMM-UHFFFAOYSA-N
XLogP2.74
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
2-fluoro-6-[3-(methylamino)prop-1-enyl]aniline
CID 169473296
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
2-(4-sulfanylbut-1-enyl)benzenethiol
CID 170477712
2-(4-sulfanylbut-1-enyl)phenol
CID 170477733
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
4-(2,3-dichlorophenyl)but-3-ene-1-thiol
CID 170477864
4-[2-(aminomethyl)phenyl]but-3-ene-1-thiol
CID 170478024

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol (CID 170478004) is 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol is Nc1c(F)cccc1C=CCCS.
What is the InChIKey of 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol?
The InChIKey is OAZLZIHGVAGXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c11-9-6-3-5-8(10(9)12)4-1-2-7-13/h1,3-6,13H,2,7,12H2.
What are the key properties of 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol?
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol has a molecular weight of 197.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).