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Chemical ID: 6179151
Chemical ID:
6179151
Name [?]:
methyl 3-(2,2-dimethylpropanoylamino)-4,5-dihydrothiophene-2-carboxylate
SMILES [?]:
CC(C)(C)C(=O)NC1=C(SCC1)C(=O)OC
InChi [?]:
InChI=1/C11H17NO3S/c1-11(2,3)10(14)12-7-5-6-16-8(7)9(13)15-4/h5-6H2,1-4H3,(H,12,14)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,12,11,8,9,13,5,2,7,14,6,15,10/E:(1,2,3)/rA:16nCCCCCONCCSCCCOOC/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;s10;s8s11;s9;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17NO3S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4179 |
Area: | 416.333 |
Solvation: | -1.99043 |
Coulombic: | -41.031 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 243.324 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.48 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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