Thiophene, tetrahydro-3-(isocyanatomethyl)-, 1,1-dioxide


Chemical Name: Thiophene, tetrahydro-3-(isocyanatomethyl)-, 1,1-dioxide
CAS Number: 28800-41-1
Product Number: AG00J129(AGN-PC-0KKUL1)
Synonyms:
MDL No:
Molecular Formula: C6H9NO3S
Molecular Weight: 175.2056

Identification/Properties


Computed Properties
Molecular Weight:
175.202g/mol
XLogP3:
0.8
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
175.03g/mol
Monoisotopic Mass:
175.03g/mol
Topological Polar Surface Area:
72A^2
Heavy Atom Count:
11
Formal Charge:
0
Complexity:
271
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



3-(Isocyanatomethyl)tetrahydrothiophene 1,1-Dioxide, also known as $name$, serves as a highly versatile building block in chemical synthesis. Capable of a wide range of reactions, this compound plays a crucial role in the production of various complex organic molecules. Its isocyanate functional group makes it particularly valuable for the formation of ureas, carbamates, and other nitrogen-containing compounds. Additionally, the tetrahydrothiophene moiety provides unique reactivity, allowing for the formation of diverse sulfur-containing structures. This compound is widely utilized in the pharmaceutical, agrochemical, and materials industries for the synthesis of specialized molecules with tailored properties.