5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol

C11H6ClF3N2O3S2 — CID 142896118

IUPAC5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1Cl
InChIInChI=1S/C11H6ClF3N2O3S2/c12-10-7(17(19)20)4-9(21-10)22-16-5-1-2-6(8(18)3-5)11(13,14)15/h1-4,16,18H
InChIKeyNZFRFWWBEZAXCW-UHFFFAOYSA-N
MW370.76 g/mol
LogP5.15
Rot. Bonds4

About 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol

5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol (PubChem CID 142896118) has the molecular formula C11H6ClF3N2O3S2 and a molecular weight of 370.76 g/mol. Its IUPAC name is 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol
PubChem CID142896118
Molecular FormulaC11H6ClF3N2O3S2
Molecular Weight370.76 g/mol
Exact Mass369.95
IUPAC Name5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1Cl
InChIInChI=1S/C11H6ClF3N2O3S2/c12-10-7(17(19)20)4-9(21-10)22-16-5-1-2-6(8(18)3-5)11(13,14)15/h1-4,16,18H
InChIKeyNZFRFWWBEZAXCW-UHFFFAOYSA-N
XLogP5.15
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.76
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrolidine;5-[[4-nitro-5-(oxan-4-yloxy)thiophen-2-yl]sulfanylamino]-2-(trifluoromethyl)phenol
CID 142896182
N-(4-chlorophenyl)-2-hydroxy-5-nitro-4-(trifluoromethyl)benzamide
CID 154198896
5-chloro-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 112527699
5-chloro-N-(3-chloro-4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 80735145
5-chloro-N-(4-hydroxyphenyl)-4-nitrothiophene-2-sulfonamide
CID 10246315
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol?
The IUPAC name of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol (CID 142896118) is 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol?
The canonical SMILES for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol is O=[N+]([O-])c1cc(SNc2ccc(C(F)(F)F)c(O)c2)sc1Cl.
What is the InChIKey of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol?
The InChIKey is NZFRFWWBEZAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O3S2/c12-10-7(17(19)20)4-9(21-10)22-16-5-1-2-6(8(18)3-5)11(13,14)15/h1-4,16,18H.
What are the key properties of 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol?
5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol has a molecular weight of 370.76 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-4-nitrothiophen-2-yl)sulfanylamino]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 142896118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).