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Chemical ID: 4988699
Chemical ID:
4988699
Name [?]:
2-[5-methyl-2-(2-methylsulfanylbut-1-enyl)benzothiazol-3-yl]ethanol
SMILES [?]:
CCC(=Cc1[n+](c2cc(ccc2s1)C)CCO)SC
InChi [?]:
InChI=1/C15H20NOS2/c1-4-12(18-3)10-15-16(7-8-17)13-9-11(2)5-6-14(13)19-15/h5-6,9-10,17H,4,7-8H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,14,19,2,10,11,15,16,8,4,9,3,7,12,5,6,17,18,13/CRV:16+1/rA:19nCCCCCN+CCCCCCSCCCOSC/rB:s1;s2;w3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s9;s6;s15;s16;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20NOS2+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -15.4353 |
Area: | 479.031 |
Solvation: | -27.411 |
Coulombic: | -0.241408 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.71 |
LogP (Chemaxon): | -0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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