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Chemical ID: 5002643
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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