3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol

C10H12FNS — CID 169455146

IUPAC3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(N)c(F)cc1C=CCS
InChIInChI=1S/C10H12FNS/c1-7-5-10(12)9(11)6-8(7)3-2-4-13/h2-3,5-6,13H,4,12H2,1H3
InChIKeySTWJUASVDDJDLC-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.66
Rot. Bonds2

About 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol

3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol (PubChem CID 169455146) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
PubChem CID169455146
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
SMILESCc1cc(N)c(F)cc1C=CCS
InChIInChI=1S/C10H12FNS/c1-7-5-10(12)9(11)6-8(7)3-2-4-13/h2-3,5-6,13H,4,12H2,1H3
InChIKeySTWJUASVDDJDLC-UHFFFAOYSA-N
XLogP2.66
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.66
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-(4-amino-5-fluoro-2-methylphenyl)but-3-en-1-ol
CID 170476550
S-[3-(4-amino-5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457199
3-(5-chloro-2-methylphenyl)prop-2-ene-1-thiol
CID 169454656
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ene-1-thiol
CID 169455467
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169455191
3-methyl-4-(3-sulfanylprop-1-enyl)phenol
CID 169454754
3-(4-bromo-2,5-difluorophenyl)prop-2-ene-1-thiol
CID 169456240
[4-methyl-3-(3-sulfanylprop-1-enyl)phenyl]methanol
CID 169455074
3-[5-(aminomethyl)-2-fluorophenyl]prop-2-ene-1-thiol
CID 169455152
5-fluoro-2-methyl-4-[3-(methylamino)prop-1-enyl]aniline
CID 169473596

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol (CID 169455146) is 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol is Cc1cc(N)c(F)cc1C=CCS.
What is the InChIKey of 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol?
The InChIKey is STWJUASVDDJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c1-7-5-10(12)9(11)6-8(7)3-2-4-13/h2-3,5-6,13H,4,12H2,1H3.
What are the key properties of 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol?
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol has a molecular weight of 197.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).