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Chemical ID: 4259896
Chemical ID:
4259896
Name [?]:
phenoxathiine
SMILES [?]:
c1ccc2c(c1)Oc3ccccc3S2
InChi [?]:
InChI=1/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
InChi Info:
AuxInfo=1/0/N:1,10,2,11,6,9,3,12,5,8,4,13,7,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:14nCCCCCCOCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s4s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42769 |
Area: | 345.418 |
Solvation: | -1.20777 |
Coulombic: | -11.2847 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 200.257 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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