3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole

C12H14FNS — CID 167475243

IUPAC3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole
SMILESCCSCCc1c[nH]c2cccc(F)c12
InChIInChI=1S/C12H14FNS/c1-2-15-7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,2,6-7H2,1H3
InChIKeyYLDXJOUPCUNVCJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.60
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole

3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole (PubChem CID 167475243) has the molecular formula C12H14FNS and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole
PubChem CID167475243
Molecular FormulaC12H14FNS
Molecular Weight223.32 g/mol
Exact Mass223.08
IUPAC Name3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole
SMILESCCSCCc1c[nH]c2cccc(F)c12
InChIInChI=1S/C12H14FNS/c1-2-15-7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,2,6-7H2,1H3
InChIKeyYLDXJOUPCUNVCJ-UHFFFAOYSA-N
XLogP3.60
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-fluoro-1H-indol-3-yl)methyl-trimethylazanium
CID 143652752
2-[2-(4-fluoro-1H-indol-3-yl)ethyl-methylamino]ethanol
CID 169001095
1-(4-fluoro-1H-indol-3-yl)-N-methylpropan-2-amine
CID 117194879
3,4-difluoro-1H-indole
CID 90939330
4-fluoro-3-[(4-fluorophenoxy)methyl]-1H-indole
CID 117171394
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(1S)-1-(4-fluoro-1H-indol-3-yl)propan-1-ol
CID 82793918
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
4-fluoro-1H-indol-3-amine
CID 82417499
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-3,5-bis(hydroxymethyl)benzamide
CID 167960853
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole?
The IUPAC name of 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole (CID 167475243) is 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole is CCSCCc1c[nH]c2cccc(F)c12.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole?
The InChIKey is YLDXJOUPCUNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNS/c1-2-15-7-6-9-8-14-11-5-3-4-10(13)12(9)11/h3-5,8,14H,2,6-7H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole?
3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole has a molecular weight of 223.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-4-fluoro-1H-indole is sourced from PubChem (CID 167475243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).