Chemical ID: 4988699

CCC(=Cc1[n+](c2cc(ccc2s1)C)CCO)SC
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

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