3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol

C11H16FNO2S — CID 79682177

IUPAC3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
SMILESC[C@@H](N)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C11H16FNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3/t7-,9?/m1/s1
InChIKeyFPBIFBRBKMDNJP-YOXFSPIKSA-N
MW245.32 g/mol
LogP1.29
Rot. Bonds5

About 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol

3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol (PubChem CID 79682177) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
PubChem CID79682177
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
SMILESC[C@@H](N)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C11H16FNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3/t7-,9?/m1/s1
InChIKeyFPBIFBRBKMDNJP-YOXFSPIKSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 79026833
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
CID 63370280
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
3-[4-bromo-2-(1-hydroxyethyl)phenyl]sulfanylpropane-1,2-diol
CID 82974086
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanylpropan-1-ol
CID 79026882
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
(1R)-1-[5-fluoro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 63371638
(1S)-1-(2-ethylsulfanyl-5-fluorophenyl)ethanol
CID 63813957
1-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189296

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol (CID 79682177) is 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol is C[C@@H](N)c1cc(F)ccc1SCC(O)CO.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol?
The InChIKey is FPBIFBRBKMDNJP-YOXFSPIKSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-7(13)10-4-8(12)2-3-11(10)16-6-9(15)5-14/h2-4,7,9,14-15H,5-6,13H2,1H3/t7-,9?/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol?
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol has a molecular weight of 245.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).