Chemical ID: 4686837

CCOC(=O)c1ccc(cc1)N=C=S
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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