(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol

C13H12BrNO4S — CID 103942250

IUPAC(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCc1ccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H12BrNO4S/c1-7-3-4-11(9(14)5-7)19-13-10(15(17)18)6-12(20-13)8(2)16/h3-6,8,16H,1-2H3/t8-/m1/s1
InChIKeyONQVGGDFCIACJV-MRVPVSSYSA-N
MW358.21 g/mol
LogP4.57
Rot. Bonds4

About (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942250) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942250
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCc1ccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H12BrNO4S/c1-7-3-4-11(9(14)5-7)19-13-10(15(17)18)6-12(20-13)8(2)16/h3-6,8,16H,1-2H3/t8-/m1/s1
InChIKeyONQVGGDFCIACJV-MRVPVSSYSA-N
XLogP4.57
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-[5-(2-bromo-4-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942248
(1R)-1-[5-(4-bromo-2-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942313
(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942348
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
CID 103942172
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol (CID 103942250) is (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol is Cc1ccc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is ONQVGGDFCIACJV-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-7-3-4-11(9(14)5-7)19-13-10(15(17)18)6-12(20-13)8(2)16/h3-6,8,16H,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 358.21 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).