2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol

C8H7BrFNO3S — CID 66110883

IUPAC2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1SCCO
InChIInChI=1S/C8H7BrFNO3S/c9-5-3-7(11(13)14)8(4-6(5)10)15-2-1-12/h3-4,12H,1-2H2
InChIKeyDYWIEMMCWYULPV-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.58
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol

2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol (PubChem CID 66110883) has the molecular formula C8H7BrFNO3S and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
PubChem CID66110883
Molecular FormulaC8H7BrFNO3S
Molecular Weight296.12 g/mol
Exact Mass294.93
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1SCCO
InChIInChI=1S/C8H7BrFNO3S/c9-5-3-7(11(13)14)8(4-6(5)10)15-2-1-12/h3-4,12H,1-2H2
InChIKeyDYWIEMMCWYULPV-UHFFFAOYSA-N
XLogP2.58
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.58
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'}

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Related Compounds

1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
CID 66103130
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]ethanol
CID 43384942
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol (CID 66110883) is 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol is O=[N+]([O-])c1cc(Br)c(F)cc1SCCO.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol?
The InChIKey is DYWIEMMCWYULPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO3S/c9-5-3-7(11(13)14)8(4-6(5)10)15-2-1-12/h3-4,12H,1-2H2.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol?
2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol has a molecular weight of 296.12 g/mol, XLogP of 2.58, 4 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-nitrophenyl)sulfanylethanol is sourced from PubChem (CID 66110883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).