2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol

C12H18FNOS — CID 43617587

IUPAC2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol
SMILESCCNC(C)c1cc(F)ccc1SCCO
InChIInChI=1S/C12H18FNOS/c1-3-14-9(2)11-8-10(13)4-5-12(11)16-7-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3
InChIKeyXJIVKASDMLUPMM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol

2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol (PubChem CID 43617587) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol
PubChem CID43617587
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol
SMILESCCNC(C)c1cc(F)ccc1SCCO
InChIInChI=1S/C12H18FNOS/c1-3-14-9(2)11-8-10(13)4-5-12(11)16-7-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3
InChIKeyXJIVKASDMLUPMM-UHFFFAOYSA-N
XLogP2.58
TPSA32.26 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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol?
The IUPAC name of 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol (CID 43617587) is 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol.
What is the SMILES notation for 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol?
The canonical SMILES for 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol is CCNC(C)c1cc(F)ccc1SCCO.
What is the InChIKey of 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol?
The InChIKey is XJIVKASDMLUPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-3-14-9(2)11-8-10(13)4-5-12(11)16-7-6-15/h4-5,8-9,14-15H,3,6-7H2,1-2H3.
What are the key properties of 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol?
2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol has a molecular weight of 243.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]sulfanylethanol is sourced from PubChem (CID 43617587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).