Home Other Building Blocks 4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

CAS No.:
58093-92-8
Catalog Number:
AG01A2H1
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
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Product Description
Catalog Number:
AG01A2H1
Chemical Name:
4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
CAS Number:
58093-92-8
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
MDL Number:
MFCD18269717
IUPAC Name:
4-isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
InChI:
InChI=1S/C9H9NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h4-5,8H,1-3H2
InChI Key:
KWCVBPCODOEVHJ-UHFFFAOYSA-N
SMILES:
C1CCc2c(C1N=C=O)ccs2
Properties
Complexity:
213  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
57.7A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Properties