2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol

C13H17BrFNO3S — CID 103484405

IUPAC2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
SMILESCC(C)(C)C(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFNO3S/c1-13(2,3)8(7-20)6-19-12-5-10(15)9(14)4-11(12)16(17)18/h4-5,8,20H,6-7H2,1-3H3
InChIKeyQWNLOHIKESKTDY-UHFFFAOYSA-N
MW366.25 g/mol
LogP4.47
Rot. Bonds5

About 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol

2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol (PubChem CID 103484405) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol.

Molecular Properties

Compound Name2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
PubChem CID103484405
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
SMILESCC(C)(C)C(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrFNO3S/c1-13(2,3)8(7-20)6-19-12-5-10(15)9(14)4-11(12)16(17)18/h4-5,8,20H,6-7H2,1-3H3
InChIKeyQWNLOHIKESKTDY-UHFFFAOYSA-N
XLogP4.47
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.47
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'}

Analyze 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
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
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
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]-3,3-dimethylbutane-1-thiol?
The IUPAC name of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol (CID 103484405) is 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol.
What is the SMILES notation for 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol?
The canonical SMILES for 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol is CC(C)(C)C(CS)COc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol?
The InChIKey is QWNLOHIKESKTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-13(2,3)8(7-20)6-19-12-5-10(15)9(14)4-11(12)16(17)18/h4-5,8,20H,6-7H2,1-3H3.
What are the key properties of 2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol?
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol has a molecular weight of 366.25 g/mol, XLogP of 4.47, 5 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]-3,3-dimethylbutane-1-thiol is sourced from PubChem (CID 103484405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).