3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol

C14H20FNOS — CID 103781950

IUPAC3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCc2c(F)cccc21
InChIInChI=1S/C14H20FNOS/c15-13-4-1-3-12-11(13)5-6-14(12)16-7-10-18-9-2-8-17/h1,3-4,14,16-17H,2,5-10H2
InChIKeyBORHVCSVMIKMJD-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds7

About 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 103781950) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID103781950
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCc2c(F)cccc21
InChIInChI=1S/C14H20FNOS/c15-13-4-1-3-12-11(13)5-6-14(12)16-7-10-18-9-2-8-17/h1,3-4,14,16-17H,2,5-10H2
InChIKeyBORHVCSVMIKMJD-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol (CID 103781950) is 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCc2c(F)cccc21.
What is the InChIKey of 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is BORHVCSVMIKMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c15-13-4-1-3-12-11(13)5-6-14(12)16-7-10-18-9-2-8-17/h1,3-4,14,16-17H,2,5-10H2.
What are the key properties of 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 269.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).