3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol

C11H16FNOS — CID 116831365

IUPAC3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
SMILESCNC(CCS)c1ccc(OC)c(F)c1
InChIInChI=1S/C11H16FNOS/c1-13-10(5-6-15)8-3-4-11(14-2)9(12)7-8/h3-4,7,10,13,15H,5-6H2,1-2H3
InChIKeyDPZSHUZFUDPLHA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.41
Rot. Bonds5

About 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol

3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol (PubChem CID 116831365) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
PubChem CID116831365
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
SMILESCNC(CCS)c1ccc(OC)c(F)c1
InChIInChI=1S/C11H16FNOS/c1-13-10(5-6-15)8-3-4-11(14-2)9(12)7-8/h3-4,7,10,13,15H,5-6H2,1-2H3
InChIKeyDPZSHUZFUDPLHA-UHFFFAOYSA-N
XLogP2.41
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-methylhex-4-yn-1-amine
CID 105037077
5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956141
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 114976941
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-propoxyethanamine
CID 62797505
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 62602257
2-tert-butylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65132898
1-(3-fluoro-4-methoxyphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 55261480
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
1-(3-fluoro-4-methoxyphenyl)-N-methyl-4-thiophen-2-ylbutan-1-amine
CID 105144559

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol (CID 116831365) is 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol is CNC(CCS)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol?
The InChIKey is DPZSHUZFUDPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-13-10(5-6-15)8-3-4-11(14-2)9(12)7-8/h3-4,7,10,13,15H,5-6H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol?
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol has a molecular weight of 229.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 116831365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).