2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione

C16H17F3N2O3S — CID 174526420

IUPAC2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
SMILESCCCCC(=S)C(C)(O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H17F3N2O3S/c1-3-4-5-14(25)15(2,22)13-7-9-6-12(21(23)24)10(16(17,18)19)8-11(9)20-13/h6-8,20,22H,3-5H2,1-2H3
InChIKeyFGHOTJSMJIAJIL-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.86
Rot. Bonds6

About 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione

2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione (PubChem CID 174526420) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione.

Molecular Properties

Compound Name2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
PubChem CID174526420
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
SMILESCCCCC(=S)C(C)(O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C16H17F3N2O3S/c1-3-4-5-14(25)15(2,22)13-7-9-6-12(21(23)24)10(16(17,18)19)8-11(9)20-13/h6-8,20,22H,3-5H2,1-2H3
InChIKeyFGHOTJSMJIAJIL-UHFFFAOYSA-N
XLogP4.86
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
2-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]ethanol
CID 69492409
1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
CID 11538789
ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
2-(6-methyl-5-nitro-1H-indol-2-yl)-1-propylsulfanylpropan-2-ol
CID 58121273
1-ethylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-3-yl]butan-2-ol
CID 123209138
[2-methyl-5-nitro-6-(trifluoromethyl)-1H-indol-3-yl] propanoate
CID 154169489
tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 158099083
2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate
CID 174630611
phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
CID 174639419
2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-5-nitro-1H-indole
CID 58121228
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione?
The IUPAC name of 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione (CID 174526420) is 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione.
What is the SMILES notation for 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione?
The canonical SMILES for 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione is CCCCC(=S)C(C)(O)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione?
The InChIKey is FGHOTJSMJIAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-3-4-5-14(25)15(2,22)13-7-9-6-12(21(23)24)10(16(17,18)19)8-11(9)20-13/h6-8,20,22H,3-5H2,1-2H3.
What are the key properties of 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione?
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione has a molecular weight of 374.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione is sourced from PubChem (CID 174526420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).