3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol

C10H12FNS — CID 169455152

IUPAC3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
SMILESNCc1ccc(F)c(C=CCS)c1
InChIInChI=1S/C10H12FNS/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h1-4,6,13H,5,7,12H2
InChIKeyHSIUZOHAHKFTEX-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.23
Rot. Bonds3

About 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol

3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol (PubChem CID 169455152) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
PubChem CID169455152
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
SMILESNCc1ccc(F)c(C=CCS)c1
InChIInChI=1S/C10H12FNS/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h1-4,6,13H,5,7,12H2
InChIKeyHSIUZOHAHKFTEX-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
[3-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455042
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
5-(aminomethyl)-2-fluorobenzenethiol
CID 90352898
2-[3-(4-aminobut-1-enyl)-4-fluorophenyl]acetic acid
CID 170487423
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
CID 169456240
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol?
The IUPAC name of 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol (CID 169455152) is 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol is NCc1ccc(F)c(C=CCS)c1.
What is the InChIKey of 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol?
The InChIKey is HSIUZOHAHKFTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c11-10-4-3-8(7-12)6-9(10)2-1-5-13/h1-4,6,13H,5,7,12H2.
What are the key properties of 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol?
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol has a molecular weight of 197.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol is sourced from PubChem (CID 169455152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).