(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol

C8H9NO3S — CID 103971193

IUPAC(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO3S/c1-6(10)2-3-7-4-8(9(11)12)13-5-7/h2-6,10H,1H3/b3-2+
InChIKeyURDFONFGOUEQHR-NSCUHMNNSA-N
MW199.23 g/mol
LogP2.05
Rot. Bonds3

About (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol

(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol (PubChem CID 103971193) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol
PubChem CID103971193
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol
SMILESCC(O)/C=C/c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO3S/c1-6(10)2-3-7-4-8(9(11)12)13-5-7/h2-6,10H,1H3/b3-2+
InChIKeyURDFONFGOUEQHR-NSCUHMNNSA-N
XLogP2.05
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 52.05
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 (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol (CID 103971193) is (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol is CC(O)/C=C/c1csc([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol?
The InChIKey is URDFONFGOUEQHR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-6(10)2-3-7-4-8(9(11)12)13-5-7/h2-6,10H,1H3/b3-2+.
What are the key properties of (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol?
(E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol has a molecular weight of 199.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-nitrothiophen-3-yl)but-3-en-2-ol is sourced from PubChem (CID 103971193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).