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Chemical ID: 4686837
Chemical ID:
4686837
Name [?]:
ethyl 4-isothiocyanatobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C=S
InChi [?]:
InChI=1/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,11,8,10,13,6,9,4,12,5,3,14/E:(3,4)(5,6)/rA:14nCCOCOCCCCCCNCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;d12;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58872 |
Area: | 400.926 |
Solvation: | -1.43442 |
Coulombic: | -24.3658 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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