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Chemical ID: 5095387
Chemical ID:
5095387
Name [?]:
4-(4-methoxy-3,5-ditert-butyl-phenyl)thiazole
SMILES [?]:
CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)c2cscn2
InChi [?]:
InChI=1/C18H25NOS/c1-17(2,3)13-8-12(15-10-21-11-19-15)9-14(16(13)20-7)18(4,5)6/h8-11H,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,15,16,12,6,8,18,20,7,5,9,17,10,2,13,21,11,19/E:(1,2,3,4,5,6)(8,9)(13,14)(17,18)/rA:21nCCCCCCCCCCOCCCCCCCSCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s9;s13;s13;s13;s7;d17;s18;s19;s17d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NOS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0923 |
Area: | 482.219 |
Solvation: | -1.96312 |
Coulombic: | -15.2217 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.463 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.99 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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