(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol

C6H6BrNO3S — CID 166667214

IUPAC(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol
SMILESO=[N+]([O-])[C@H](CO)c1ccsc1Br
InChIInChI=1S/C6H6BrNO3S/c7-6-4(1-2-12-6)5(3-9)8(10)11/h1-2,5,9H,3H2/t5-/m1/s1
InChIKeyZJJLMDXHTSFOKF-RXMQYKEDSA-N
MW252.09 g/mol
LogP1.82
Rot. Bonds3

About (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol

(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol (PubChem CID 166667214) has the molecular formula C6H6BrNO3S and a molecular weight of 252.09 g/mol. Its IUPAC name is (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol.

Molecular Properties

Compound Name(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol
PubChem CID166667214
Molecular FormulaC6H6BrNO3S
Molecular Weight252.09 g/mol
Exact Mass250.93
IUPAC Name(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol
SMILESO=[N+]([O-])[C@H](CO)c1ccsc1Br
InChIInChI=1S/C6H6BrNO3S/c7-6-4(1-2-12-6)5(3-9)8(10)11/h1-2,5,9H,3H2/t5-/m1/s1
InChIKeyZJJLMDXHTSFOKF-RXMQYKEDSA-N
XLogP1.82
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol?
The IUPAC name of (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol (CID 166667214) is (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol.
What is the SMILES notation for (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol?
The canonical SMILES for (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol is O=[N+]([O-])[C@H](CO)c1ccsc1Br.
What is the InChIKey of (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol?
The InChIKey is ZJJLMDXHTSFOKF-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H6BrNO3S/c7-6-4(1-2-12-6)5(3-9)8(10)11/h1-2,5,9H,3H2/t5-/m1/s1.
What are the key properties of (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol?
(2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol has a molecular weight of 252.09 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromothiophen-3-yl)-2-nitroethanol is sourced from PubChem (CID 166667214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).