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

C12H18FNOS — CID 107770830

IUPAC3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-7(14)10-4-5-12(11(13)6-10)16-9(3)8(2)15/h4-9,15H,14H2,1-3H3/t7-,8?,9?/m1/s1
InChIKeyRBEZIOPWHOGRMW-AFPNSQJFSA-N
MW243.35 g/mol
LogP2.71
Rot. Bonds4

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

3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol (PubChem CID 107770830) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol
PubChem CID107770830
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-7(14)10-4-5-12(11(13)6-10)16-9(3)8(2)15/h4-9,15H,14H2,1-3H3/t7-,8?,9?/m1/s1
InChIKeyRBEZIOPWHOGRMW-AFPNSQJFSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
CID 107750740
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
(1R,2S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 55272052
(1S)-1-amino-1-(3,4-difluorophenyl)propan-2-ol
CID 131002091
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylbutan-2-ol
CID 107772323
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol (CID 107770830) is 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc([C@@H](C)N)cc1F.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol?
The InChIKey is RBEZIOPWHOGRMW-AFPNSQJFSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-7(14)10-4-5-12(11(13)6-10)16-9(3)8(2)15/h4-9,15H,14H2,1-3H3/t7-,8?,9?/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol?
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107770830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).