2,5-bis(1-isocyanatoethyl)thiophene

C10H10N2O2S — CID 174793834

IUPAC2,5-bis(1-isocyanatoethyl)thiophene
SMILESCC(N=C=O)c1ccc(C(C)N=C=O)s1
InChIInChI=1S/C10H10N2O2S/c1-7(11-5-13)9-3-4-10(15-9)8(2)12-6-14/h3-4,7-8H,1-2H3
InChIKeyXZOQXFVTLMUCBL-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.54
Rot. Bonds4

About 2,5-bis(1-isocyanatoethyl)thiophene

2,5-bis(1-isocyanatoethyl)thiophene (PubChem CID 174793834) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2,5-bis(1-isocyanatoethyl)thiophene.

Molecular Properties

Compound Name2,5-bis(1-isocyanatoethyl)thiophene
PubChem CID174793834
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2,5-bis(1-isocyanatoethyl)thiophene
SMILESCC(N=C=O)c1ccc(C(C)N=C=O)s1
InChIInChI=1S/C10H10N2O2S/c1-7(11-5-13)9-3-4-10(15-9)8(2)12-6-14/h3-4,7-8H,1-2H3
InChIKeyXZOQXFVTLMUCBL-UHFFFAOYSA-N
XLogP2.54
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1-isocyanatoethyl)thiophene?
The IUPAC name of 2,5-bis(1-isocyanatoethyl)thiophene (CID 174793834) is 2,5-bis(1-isocyanatoethyl)thiophene.
What is the SMILES notation for 2,5-bis(1-isocyanatoethyl)thiophene?
The canonical SMILES for 2,5-bis(1-isocyanatoethyl)thiophene is CC(N=C=O)c1ccc(C(C)N=C=O)s1.
What is the InChIKey of 2,5-bis(1-isocyanatoethyl)thiophene?
The InChIKey is XZOQXFVTLMUCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-7(11-5-13)9-3-4-10(15-9)8(2)12-6-14/h3-4,7-8H,1-2H3.
What are the key properties of 2,5-bis(1-isocyanatoethyl)thiophene?
2,5-bis(1-isocyanatoethyl)thiophene has a molecular weight of 222.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1-isocyanatoethyl)thiophene is sourced from PubChem (CID 174793834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).