1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine

C12H18FNO2S — CID 117402228

IUPAC1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine
SMILESCOc1c(CC(C)N)cc(F)c(SC)c1OC
InChIInChI=1S/C12H18FNO2S/c1-7(14)5-8-6-9(13)12(17-4)11(16-3)10(8)15-2/h6-7H,5,14H2,1-4H3
InChIKeyBNAJTMLAYSNIHE-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.45
Rot. Bonds5

About 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine

1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine (PubChem CID 117402228) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine
PubChem CID117402228
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine
SMILESCOc1c(CC(C)N)cc(F)c(SC)c1OC
InChIInChI=1S/C12H18FNO2S/c1-7(14)5-8-6-9(13)12(17-4)11(16-3)10(8)15-2/h6-7H,5,14H2,1-4H3
InChIKeyBNAJTMLAYSNIHE-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propan-2-amine
CID 117372462
(2R)-1-(2,4-dimethoxy-3-methylsulfanylphenyl)propan-2-amine
CID 69397657
1-(2,4-dimethoxy-3-methylsulfanylphenyl)propan-2-amine
CID 69397655
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061
1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83887889
1-(2-methoxy-3-methylsulfanylphenyl)propan-2-amine
CID 117302169
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-amine
CID 13209710
1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
CID 71236348
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492453
(2R)-1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236355
(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
CID 117489390

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine (CID 117402228) is 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine is COc1c(CC(C)N)cc(F)c(SC)c1OC.
What is the InChIKey of 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine?
The InChIKey is BNAJTMLAYSNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-7(14)5-8-6-9(13)12(17-4)11(16-3)10(8)15-2/h6-7H,5,14H2,1-4H3.
What are the key properties of 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine?
1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 117402228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).