Chemical ID: 4988696

CCC(=Cc1[n+](c2cc(ccc2s1)C)CC)SC
Chemical ID:
4988696
Name [?]:
3-ethyl-5-methyl-2-(2-methylsulfanylbut-1-enyl)benzothiazole
SMILES [?]:
CCC(=Cc1[n+](c2cc(ccc2s1)C)CC)SC
InChi [?]:
InChI=1/C15H20NS2/c1-5-12(17-4)10-15-16(6-2)13-9-11(3)7-8-14(13)18-15/h7-10H,5-6H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,16,14,18,2,15,10,11,8,4,9,3,7,12,5,6,17,13/CRV:16+1/rA:18nCCCCCN+CCCCCCSCCCSC/rB:s1;s2;w3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s9;s6;s15;s3;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20NS2+
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-14.5025
Area:459.101
Solvation:-25.9801
Coulombic:15.4082
Bond Count [?]
All:19
Single:14
Double:5
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:278.458
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:4.84
LogP (Chemaxon):0.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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