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Chemical ID: 3995871
Chemical ID:
3995871
Name [?]:
5-(1-naphthylmethylsulfanyl)-1,3,4-thiadiazole-2-thiol
SMILES [?]:
c1ccc2c(c1)cccc2CSc3nnc(s3)S
InChi [?]:
InChI=1/C13H10N2S3/c16-12-14-15-13(18-12)17-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,8,6,7,9,3,11,5,10,4,16,13,15,14,18,12,17/rA:18nCCCCCCCCCCCSCNNCSS/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;d13;s14;d15;s13s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2S3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4053 |
Area: | 473.764 |
Solvation: | -1.43875 |
Coulombic: | -10.3498 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.43 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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