2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol

C13H13F3N2O3S — CID 69492409

IUPAC2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
SMILESCCSC(CO)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H13F3N2O3S/c1-2-22-12(6-19)10-3-7-4-11(18(20)21)8(13(14,15)16)5-9(7)17-10/h3-5,12,17,19H,2,6H2,1H3
InChIKeyGYLBAWWTBSVSRV-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.88
Rot. Bonds5

About 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol

2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol (PubChem CID 69492409) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol.

Molecular Properties

Compound Name2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
PubChem CID69492409
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
SMILESCCSC(CO)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C13H13F3N2O3S/c1-2-22-12(6-19)10-3-7-4-11(18(20)21)8(13(14,15)16)5-9(7)17-10/h3-5,12,17,19H,2,6H2,1H3
InChIKeyGYLBAWWTBSVSRV-UHFFFAOYSA-N
XLogP3.88
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol?
The IUPAC name of 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol (CID 69492409) is 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol.
What is the SMILES notation for 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol?
The canonical SMILES for 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol is CCSC(CO)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol?
The InChIKey is GYLBAWWTBSVSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-2-22-12(6-19)10-3-7-4-11(18(20)21)8(13(14,15)16)5-9(7)17-10/h3-5,12,17,19H,2,6H2,1H3.
What are the key properties of 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol?
2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol has a molecular weight of 334.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol is sourced from PubChem (CID 69492409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).