Chemical ID: 4713676

COC(=O)c1ccc(cc1)c2cccs2
Chemical ID:
4713676
Name [?]:
methyl 4-(2-thienyl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2cccs2
InChi [?]:
InChI=1/C12H10O2S/c1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,7,9,6,10,14,8,5,11,3,4,2,15/E:(4,5)(6,7)/rA:15nCOCOCCCCCCCCCCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10O2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:8.23992
Area:399.001
Solvation:-1.73511
Coulombic:-22.3412
Bond Count [?]
All:16
Single:10
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:218.273
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.92
LogP (Chemaxon):2.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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