1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol

C15H17F3N2O3S — CID 123209138

IUPAC1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol
SMILESCCSCC(O)(CC)c1c[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H17F3N2O3S/c1-3-14(21,8-24-4-2)11-7-19-12-6-10(15(16,17)18)13(20(22)23)5-9(11)12/h5-7,19,21H,3-4,8H2,1-2H3
InChIKeyCKXAZBGUNPMJLO-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.45
Rot. Bonds6

About 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol

1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol (PubChem CID 123209138) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol.

Molecular Properties

Compound Name1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol
PubChem CID123209138
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol
SMILESCCSCC(O)(CC)c1c[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12
InChIInChI=1S/C15H17F3N2O3S/c1-3-14(21,8-24-4-2)11-7-19-12-6-10(15(16,17)18)13(20(22)23)5-9(11)12/h5-7,19,21H,3-4,8H2,1-2H3
InChIKeyCKXAZBGUNPMJLO-UHFFFAOYSA-N
XLogP4.45
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.45
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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Related Compounds

[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
CID 154169489
2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
CID 69492409
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
CID 11538789
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
CID 174526420
ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
2-(6-nitro-4-oxo-7-sulfanyl-1H-quinolin-3-yl)acetonitrile
CID 142088429
2-(3-chloro-6-methyl-5-nitro-1H-indol-2-yl)-1-(2,2,2-trifluoroethylsulfonyl)butan-2-ol
CID 58121210
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol?
The IUPAC name of 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol (CID 123209138) is 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol.
What is the SMILES notation for 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol?
The canonical SMILES for 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol is CCSCC(O)(CC)c1c[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc12.
What is the InChIKey of 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol?
The InChIKey is CKXAZBGUNPMJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-3-14(21,8-24-4-2)11-7-19-12-6-10(15(16,17)18)13(20(22)23)5-9(11)12/h5-7,19,21H,3-4,8H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol?
1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol has a molecular weight of 362.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol is sourced from PubChem (CID 123209138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).