3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol

C12H18FNOS — CID 107525321

IUPAC3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCC(N)c1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-9(6-15)7-16-8-12(14)10-3-2-4-11(13)5-10/h2-5,9,12,15H,6-8,14H2,1H3
InChIKeySQUCMSFWGMFGTN-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.19
Rot. Bonds6

About 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 107525321) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol
PubChem CID107525321
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSCC(N)c1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-9(6-15)7-16-8-12(14)10-3-2-4-11(13)5-10/h2-5,9,12,15H,6-8,14H2,1H3
InChIKeySQUCMSFWGMFGTN-UHFFFAOYSA-N
XLogP2.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525316
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
1-(3-fluorophenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
CID 107524195
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
CID 116934242
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
2-(2,4-difluorophenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524316
2-(2,5-dimethylphenyl)sulfanyl-1-(3-fluorophenyl)ethanamine
CID 107524758
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
3-[2-amino-2-[2-(trifluoromethyl)phenyl]ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525319
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol (CID 107525321) is 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSCC(N)c1cccc(F)c1.
What is the InChIKey of 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is SQUCMSFWGMFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-9(6-15)7-16-8-12(14)10-3-2-4-11(13)5-10/h2-5,9,12,15H,6-8,14H2,1H3.
What are the key properties of 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 107525321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).