Chemical ID: 5002643

c1ccc(cc1)Sc2ccc(cc2)CC#N
Chemical ID:
5002643
Name [?]:
2-(4-phenylsulfanylphenyl)acetonitrile
SMILES [?]:
c1ccc(cc1)Sc2ccc(cc2)CC#N
InChi [?]:
InChI=1/C14H11NS/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,12,9,13,14,15,11,4,8,16,7/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCCCCCCSCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11NS
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.86042
Area:421.952
Solvation:-1.68837
Coulombic:-6.12941
Bond Count [?]
All:17
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.31
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.75
LogP (Chemaxon):4.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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