3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol

C12H18FNO2S — CID 79682385

IUPAC3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-8(14)12(17-7-11(16)6-15)9-3-2-4-10(13)5-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3
InChIKeySYONWADQBYVJMP-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.30
Rot. Bonds6

About 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol

3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol (PubChem CID 79682385) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
PubChem CID79682385
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
SMILESCC(N)C(SCC(O)CO)c1cccc(F)c1
InChIInChI=1S/C12H18FNO2S/c1-8(14)12(17-7-11(16)6-15)9-3-2-4-10(13)5-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3
InChIKeySYONWADQBYVJMP-UHFFFAOYSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
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3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
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(1R,2S)-1-amino-1-(3-fluorophenyl)-4-methylpentan-2-ol
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1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
CID 115382840
(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466
(1S,2R)-1-amino-1-(3-fluorophenyl)-3-methylbutan-2-ol;hydrochloride
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(2R)-2-amino-3-[(3-fluorophenyl)methylsulfanyl]propan-1-ol
CID 54404619
1-butylsulfanyl-1-(3-fluorophenyl)butan-2-amine
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CID 64719405

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol (CID 79682385) is 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol is CC(N)C(SCC(O)CO)c1cccc(F)c1.
What is the InChIKey of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol?
The InChIKey is SYONWADQBYVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-8(14)12(17-7-11(16)6-15)9-3-2-4-10(13)5-9/h2-5,8,11-12,15-16H,6-7,14H2,1H3.
What are the key properties of 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol?
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol has a molecular weight of 259.35 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).