(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol

C12H18FNOS — CID 103906460

IUPAC(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
SMILESCSc1ccc(C(C)NC[C@H](C)O)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(15)7-14-9(2)10-4-5-12(16-3)11(13)6-10/h4-6,8-9,14-15H,7H2,1-3H3/t8-,9?/m0/s1
InChIKeyBBTVDRGNMJEZEL-IENPIDJESA-N
MW243.35 g/mol
LogP2.58
Rot. Bonds5

About (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol

(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol (PubChem CID 103906460) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
PubChem CID103906460
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
SMILESCSc1ccc(C(C)NC[C@H](C)O)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(15)7-14-9(2)10-4-5-12(16-3)11(13)6-10/h4-6,8-9,14-15H,7H2,1-3H3/t8-,9?/m0/s1
InChIKeyBBTVDRGNMJEZEL-IENPIDJESA-N
XLogP2.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906795
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
1-[1-(3-fluoro-4-methylphenyl)ethylamino]-3-methylbutan-2-ol
CID 113261628
(2R)-1-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]butan-2-ol
CID 97051735
(2S)-1-[[(1S)-1-(3,5-dimethylphenyl)ethyl]amino]propan-2-ol
CID 97357890
1-(3-fluoro-4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 75482348
1-[1-(3,4-difluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103716969
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol (CID 103906460) is (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol is CSc1ccc(C(C)NC[C@H](C)O)cc1F.
What is the InChIKey of (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol?
The InChIKey is BBTVDRGNMJEZEL-IENPIDJESA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(15)7-14-9(2)10-4-5-12(16-3)11(13)6-10/h4-6,8-9,14-15H,7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol?
(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 103906460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).