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Chemical ID: 6473739
Chemical ID:
6473739
Name [?]:
methyl 7-oxo-5,6-dihydro-4H-benzothiophene-5-carboxylate
SMILES [?]:
COC(=O)C1Cc2ccsc2C(=O)C1
InChi [?]:
InChI=1/C10H10O3S/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h2-3,7H,4-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,6,14,7,5,12,11,3,13,4,2,10/rA:14cCOCOCCCCCSCCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d7s10;s11;d12;s5s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O3S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.14571 |
Area: | 367.77 |
Solvation: | -3.04855 |
Coulombic: | -24.999 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 210.251 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.21 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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