Chemical ID: 5164764

CCCC[n+]1c(sc2c1ccc(c2)OC)C
Chemical ID:
5164764
Name [?]:
3-butyl-6-methoxy-2-methyl-benzothiazole
SMILES [?]:
CCCC[n+]1c(sc2c1ccc(c2)OC)C
InChi [?]:
InChI=1/C13H18NOS/c1-4-5-8-14-10(2)16-13-9-11(15-3)6-7-12(13)14/h6-7,9H,4-5,8H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,16,15,2,3,11,10,4,13,6,12,9,8,5,14,7/CRV:14+1/rA:16nCCCCN+CSCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s12;s14;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18NOS+
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:-16.8645
Area:425.004
Solvation:-27.4896
Coulombic:11.5577
Bond Count [?]
All:17
Single:13
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:236.354
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.06
LogP (Chemaxon):-0.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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