[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol

C14H9ClF3NO3S — CID 88740449

IUPAC[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CS
InChIInChI=1S/C14H9ClF3NO3S/c15-11-6-9(14(16,17)18)1-4-13(11)22-10-2-3-12(19(20)21)8(5-10)7-23/h1-6,23H,7H2
InChIKeyBDSDWSRPRKZMHC-UHFFFAOYSA-N
MW363.74 g/mol
LogP5.49
Rot. Bonds4

About [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol (PubChem CID 88740449) has the molecular formula C14H9ClF3NO3S and a molecular weight of 363.74 g/mol. Its IUPAC name is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol.

Molecular Properties

Compound Name[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
PubChem CID88740449
Molecular FormulaC14H9ClF3NO3S
Molecular Weight363.74 g/mol
Exact Mass362.99
IUPAC Name[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
SMILESO=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CS
InChIInChI=1S/C14H9ClF3NO3S/c15-11-6-9(14(16,17)18)1-4-13(11)22-10-2-3-12(19(20)21)8(5-10)7-23/h1-6,23H,7H2
InChIKeyBDSDWSRPRKZMHC-UHFFFAOYSA-N
XLogP5.49
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.74
LogP ≤ 55.49
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
CID 151683093
CID 151683093
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
CID 154478342
CID 88688505
CID 88688505
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol?
The IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol (CID 88740449) is [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol.
What is the SMILES notation for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol?
The canonical SMILES for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol is O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1CS.
What is the InChIKey of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol?
The InChIKey is BDSDWSRPRKZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3S/c15-11-6-9(14(16,17)18)1-4-13(11)22-10-2-3-12(19(20)21)8(5-10)7-23/h1-6,23H,7H2.
What are the key properties of [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol?
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol has a molecular weight of 363.74 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol is sourced from PubChem (CID 88740449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).