(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine

C13H18FNOS — CID 107750531

IUPAC(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
SMILESCC1OCCC1Sc1cccc(F)c1[C@H](C)N
InChIInChI=1S/C13H18FNOS/c1-8(15)13-10(14)4-3-5-12(13)17-11-6-7-16-9(11)2/h3-5,8-9,11H,6-7,15H2,1-2H3/t8-,9?,11?/m0/s1
InChIKeyZQCNBPORCAZPAY-SILCLGDVSA-N
MW255.36 g/mol
LogP3.11
Rot. Bonds3

About (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine

(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine (PubChem CID 107750531) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
PubChem CID107750531
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
SMILESCC1OCCC1Sc1cccc(F)c1[C@H](C)N
InChIInChI=1S/C13H18FNOS/c1-8(15)13-10(14)4-3-5-12(13)17-11-6-7-16-9(11)2/h3-5,8-9,11H,6-7,15H2,1-2H3/t8-,9?,11?/m0/s1
InChIKeyZQCNBPORCAZPAY-SILCLGDVSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750521
1-(2-cyclohexylsulfanyl-6-fluorophenyl)ethanamine
CID 60886597
1-(2-cyclopentylsulfanyl-6-fluorophenyl)ethanamine
CID 63114882
(1R)-1-(2-cyclohexylsulfanyl-6-fluorophenyl)ethanamine
CID 63370324
[2-(2-methyloxolan-3-yl)sulfanylphenyl]methanamine
CID 107751940
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
CID 107749233
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline
CID 107747565
5-fluoro-4-methyl-2-(2-methyloxolan-3-yl)sulfanylaniline
CID 107747628
(2,6-difluorophenyl)-(3-methyloxolan-2-yl)methanamine
CID 115859971
1-[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]propan-2-amine
CID 107762315
1-(2,6-difluorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752436
1-cyclopropylsulfanyl-3-fluoro-2-propan-2-ylbenzene
CID 164811441

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine (CID 107750531) is (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine is CC1OCCC1Sc1cccc(F)c1[C@H](C)N.
What is the InChIKey of (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine?
The InChIKey is ZQCNBPORCAZPAY-SILCLGDVSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-8(15)13-10(14)4-3-5-12(13)17-11-6-7-16-9(11)2/h3-5,8-9,11H,6-7,15H2,1-2H3/t8-,9?,11?/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine?
(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 107750531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).