3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol

C11H15F2NOS — CID 107525347

IUPAC3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol
SMILESNC(CSCCCO)c1cc(F)ccc1F
InChIInChI=1S/C11H15F2NOS/c12-8-2-3-10(13)9(6-8)11(14)7-16-5-1-4-15/h2-3,6,11,15H,1,4-5,7,14H2
InChIKeyRSAOQXARQUQIQH-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.08
Rot. Bonds6

About 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol

3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol (PubChem CID 107525347) has the molecular formula C11H15F2NOS and a molecular weight of 247.31 g/mol. Its IUPAC name is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol
PubChem CID107525347
Molecular FormulaC11H15F2NOS
Molecular Weight247.31 g/mol
Exact Mass247.08
IUPAC Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol
SMILESNC(CSCCCO)c1cc(F)ccc1F
InChIInChI=1S/C11H15F2NOS/c12-8-2-3-10(13)9(6-8)11(14)7-16-5-1-4-15/h2-3,6,11,15H,1,4-5,7,14H2
InChIKeyRSAOQXARQUQIQH-UHFFFAOYSA-N
XLogP2.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylethanol
CID 107524370
1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
CID 107763082
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
2-[2-(diethylamino)ethylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525314
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
2-[(2-chlorophenyl)methylsulfanyl]-1-(2,5-difluorophenyl)ethanamine
CID 107525556
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanamine
CID 65139295
4-chloro-4-(2,5-difluorophenyl)butan-1-ol
CID 82367002
1-(2,5-difluorophenyl)-3-methylbutane-1,3-diamine
CID 116933552
1-(2,5-difluorophenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 66096733

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol (CID 107525347) is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol is NC(CSCCCO)c1cc(F)ccc1F.
What is the InChIKey of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol?
The InChIKey is RSAOQXARQUQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NOS/c12-8-2-3-10(13)9(6-8)11(14)7-16-5-1-4-15/h2-3,6,11,15H,1,4-5,7,14H2.
What are the key properties of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol?
3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol has a molecular weight of 247.31 g/mol, XLogP of 2.08, 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-(2,5-difluorophenyl)ethyl]sulfanylpropan-1-ol is sourced from PubChem (CID 107525347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).