2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol

C11H14FNO4S — CID 114418329

IUPAC2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
SMILESCc1cc(OCCOCCS)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FNO4S/c1-8-6-11(17-3-2-16-4-5-18)9(12)7-10(8)13(14)15/h6-7,18H,2-5H2,1H3
InChIKeyMHIPNGOLVNOEBG-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol

2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol (PubChem CID 114418329) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
PubChem CID114418329
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
SMILESCc1cc(OCCOCCS)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FNO4S/c1-8-6-11(17-3-2-16-4-5-18)9(12)7-10(8)13(14)15/h6-7,18H,2-5H2,1H3
InChIKeyMHIPNGOLVNOEBG-UHFFFAOYSA-N
XLogP2.37
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[2-(2,4-dimethyl-5-nitrophenoxy)ethoxy]ethanamine
CID 114088127
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
[1-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]cyclohexyl]methanethiol
CID 114418331
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]cyclopentan-1-one
CID 114417282
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
2-[3-(2-fluoro-5-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 114416735
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol?
The IUPAC name of 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol (CID 114418329) is 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol?
The canonical SMILES for 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol is Cc1cc(OCCOCCS)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol?
The InChIKey is MHIPNGOLVNOEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-8-6-11(17-3-2-16-4-5-18)9(12)7-10(8)13(14)15/h6-7,18H,2-5H2,1H3.
What are the key properties of 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol?
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol has a molecular weight of 275.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol is sourced from PubChem (CID 114418329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).