3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol

C10H12FNO3S — CID 104832559

IUPAC3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
SMILESCC(CS)COc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12FNO3S/c1-7(6-16)5-15-10-8(11)3-2-4-9(10)12(13)14/h2-4,7,16H,5-6H2,1H3
InChIKeySZMMNLIKGABSJV-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.68
Rot. Bonds5

About 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol

3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol (PubChem CID 104832559) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
PubChem CID104832559
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
SMILESCC(CS)COc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12FNO3S/c1-7(6-16)5-15-10-8(11)3-2-4-9(10)12(13)14/h2-4,7,16H,5-6H2,1H3
InChIKeySZMMNLIKGABSJV-UHFFFAOYSA-N
XLogP2.68
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.68
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

2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
CID 104832546
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
2-but-3-ynoxy-1-fluoro-3-nitrobenzene
CID 104832240
4-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 104832230
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
5-[(2-fluoro-6-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 104832417

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol?
The IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol (CID 104832559) is 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol is CC(CS)COc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol?
The InChIKey is SZMMNLIKGABSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-7(6-16)5-15-10-8(11)3-2-4-9(10)12(13)14/h2-4,7,16H,5-6H2,1H3.
What are the key properties of 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol?
3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol has a molecular weight of 245.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol is sourced from PubChem (CID 104832559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).