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Chemical ID: 3998963
Chemical ID:
3998963
Name [?]:
3,4-dimethoxybenzenecarbothioamide
SMILES [?]:
COc1ccc(cc1OC)C(=S)N
InChi [?]:
InChI=1/C9H11NO2S/c1-11-7-4-3-6(9(10)13)5-8(7)12-2/h3-5H,1-2H3,(H2,10,13)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,6,3,8,11,13,2,9,12/rA:13nCOCCCCCCOCCSN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.96487 |
Area: | 363.479 |
Solvation: | -4.1221 |
Coulombic: | -31.4388 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 197.255 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.04 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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