3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol

C12H18FNOS — CID 79026833

IUPAC3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(13)5-11(12)9(2)14/h3-5,8-9,15H,6-7,14H2,1-2H3/t8?,9-/m1/s1
InChIKeyFBTPNAJZXQGVMA-YGPZHTELSA-N
MW243.35 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol

3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 79026833) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID79026833
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(13)5-11(12)9(2)14/h3-5,8-9,15H,6-7,14H2,1-2H3/t8?,9-/m1/s1
InChIKeyFBTPNAJZXQGVMA-YGPZHTELSA-N
XLogP2.57
TPSA46.25 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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
CID 79682177
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
(1R)-1-(2-butylsulfanyl-5-fluorophenyl)ethanamine
CID 63370280
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
1-[5-fluoro-2-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 43189308
(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
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanylpropane-1,2-diol
CID 82969710
1-[2-(4-bromophenyl)sulfanyl-5-fluorophenyl]ethanamine
CID 43345405

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol (CID 79026833) is 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is FBTPNAJZXQGVMA-YGPZHTELSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(13)5-11(12)9(2)14/h3-5,8-9,15H,6-7,14H2,1-2H3/t8?,9-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 79026833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).