2-isocyanato-4-methoxythiophene

C6H5NO2S — CID 81122024

IUPAC2-isocyanato-4-methoxythiophene
SMILESCOc1csc(N=C=O)c1
InChIInChI=1S/C6H5NO2S/c1-9-5-2-6(7-4-8)10-3-5/h2-3H,1H3
InChIKeyUFNXEDNGDXCYOP-UHFFFAOYSA-N
MW155.18 g/mol
LogP1.72
Rot. Bonds2

About 2-isocyanato-4-methoxythiophene

2-isocyanato-4-methoxythiophene (PubChem CID 81122024) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-isocyanato-4-methoxythiophene.

Molecular Properties

Compound Name2-isocyanato-4-methoxythiophene
PubChem CID81122024
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-isocyanato-4-methoxythiophene
SMILESCOc1csc(N=C=O)c1
InChIInChI=1S/C6H5NO2S/c1-9-5-2-6(7-4-8)10-3-5/h2-3H,1H3
InChIKeyUFNXEDNGDXCYOP-UHFFFAOYSA-N
XLogP1.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanato-7-methoxy-1-benzothiophene
CID 83819844
4-methoxythiophene-2-carbaldehyde
CID 18313550
4-methoxythiophene-2-sulfonic acid
CID 175564884
2-ethyl-4-methoxythiophene
CID 154327476
2-(4-methoxythiophen-2-yl)-2-oxoacetaldehyde
CID 139828068
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
CID 155977708
1-(4-methoxythiophen-2-yl)ethanol
CID 115840733
2-chloro-1-(4-methoxythiophen-2-yl)ethanone
CID 81140445
2-isocyanato-4-methoxybenzenesulfonamide
CID 141019854
5-bromo-1-isocyanato-3-methoxy-2-methylbenzene
CID 169353545
N-amino-N'-tert-butyl-4-methoxythiophene-2-carboximidamide
CID 81124589
3-isocyanato-5-methoxy-1H-indole
CID 83915351

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methoxythiophene?
The IUPAC name of 2-isocyanato-4-methoxythiophene (CID 81122024) is 2-isocyanato-4-methoxythiophene.
What is the SMILES notation for 2-isocyanato-4-methoxythiophene?
The canonical SMILES for 2-isocyanato-4-methoxythiophene is COc1csc(N=C=O)c1.
What is the InChIKey of 2-isocyanato-4-methoxythiophene?
The InChIKey is UFNXEDNGDXCYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c1-9-5-2-6(7-4-8)10-3-5/h2-3H,1H3.
What are the key properties of 2-isocyanato-4-methoxythiophene?
2-isocyanato-4-methoxythiophene has a molecular weight of 155.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methoxythiophene is sourced from PubChem (CID 81122024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).