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Chemical ID: 4117522
Chemical ID:
4117522
Name [?]:
1-(p-tolylsulfanyl)propan-2-one
SMILES [?]:
Cc1ccc(cc1)SCC(=O)C
InChi [?]:
InChI=1/C10H12OS/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,3,7,4,6,9,2,10,5,11,8/E:(3,4)(5,6)/rA:12nCCCCCCCSCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12OS |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32282 |
Area: | 358.62 |
Solvation: | -2.64268 |
Coulombic: | -7.63771 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 180.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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