2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol

C12H16FNO3S — CID 104832546

IUPAC2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
SMILESCCCC(CS)COc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FNO3S/c1-2-4-9(8-18)7-17-12-10(13)5-3-6-11(12)14(15)16/h3,5-6,9,18H,2,4,7-8H2,1H3
InChIKeyKQEVGXYJCQTIGV-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.46
Rot. Bonds7

About 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol

2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol (PubChem CID 104832546) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
PubChem CID104832546
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
SMILESCCCC(CS)COc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FNO3S/c1-2-4-9(8-18)7-17-12-10(13)5-3-6-11(12)14(15)16/h3,5-6,9,18H,2,4,7-8H2,1H3
InChIKeyKQEVGXYJCQTIGV-UHFFFAOYSA-N
XLogP3.46
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.46
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

3-(2-fluoro-6-nitrophenoxy)-2-methylpropane-1-thiol
CID 104832559
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
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
2-(2-fluoro-6-nitrophenoxy)pentanehydrazide
CID 104832467
potassium trifluoro-[(2-fluoro-6-nitrophenoxy)methyl]boranuide
CID 104832470
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
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
2-(2-fluoro-6-nitrophenoxy)butanenitrile
CID 104831722

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol?
The IUPAC name of 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol (CID 104832546) is 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol is CCCC(CS)COc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol?
The InChIKey is KQEVGXYJCQTIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-2-4-9(8-18)7-17-12-10(13)5-3-6-11(12)14(15)16/h3,5-6,9,18H,2,4,7-8H2,1H3.
What are the key properties of 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol?
2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol has a molecular weight of 273.33 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol is sourced from PubChem (CID 104832546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).