2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol

C12H15BrFNO3S — CID 103484366

IUPAC2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
SMILESCCCC(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFNO3S/c1-2-3-8(7-19)6-18-12-5-10(14)9(13)4-11(12)15(16)17/h4-5,8,19H,2-3,6-7H2,1H3
InChIKeyUXGNAERIPHVJHA-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.22
Rot. Bonds7

About 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol

2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol (PubChem CID 103484366) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
PubChem CID103484366
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
SMILESCCCC(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFNO3S/c1-2-3-8(7-19)6-18-12-5-10(14)9(13)4-11(12)15(16)17/h4-5,8,19H,2-3,6-7H2,1H3
InChIKeyUXGNAERIPHVJHA-UHFFFAOYSA-N
XLogP4.22
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.22
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-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-[(2-fluoro-6-nitrophenoxy)methyl]pentane-1-thiol
CID 104832546
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-[2-(bromomethyl)pentoxy]-4-fluoro-1-nitrobenzene
CID 65011554
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol?
The IUPAC name of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol (CID 103484366) is 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol is CCCC(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol?
The InChIKey is UXGNAERIPHVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c1-2-3-8(7-19)6-18-12-5-10(14)9(13)4-11(12)15(16)17/h4-5,8,19H,2-3,6-7H2,1H3.
What are the key properties of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol?
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol has a molecular weight of 352.23 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol is sourced from PubChem (CID 103484366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).