Chemical ID: 4595811

CCCCSc1c(cc2c(n1)CCCCC2)C#N
Chemical ID:
4595811
Name [?]:
9-butylsulfanyl-8-azabicyclo[5.4.0]undeca-8,10,12-triene-10-carbonitrile
SMILES [?]:
CCCCSc1c(cc2c(n1)CCCCC2)C#N
InChi [?]:
InChI=1/C15H20N2S/c1-2-3-9-18-15-13(11-16)10-12-7-5-4-6-8-14(12)17-15/h10H,2-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,14,15,13,16,12,4,8,17,9,7,10,6,18,11,5/rA:18nCCCCSCCCCCNCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s9s15;s7;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20N2S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:10.5871
Area:470.925
Solvation:-1.18602
Coulombic:-11.037
Bond Count [?]
All:19
Single:15
Double:3
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:260.399
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.1
LogP (Chemaxon):4.56

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