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Chemical ID: 4748528
Chemical ID:
4748528
Name [?]:
1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILES [?]:
CSC(=CC(=O)c1ccc(cc1)Cl)SC
InChi [?]:
InChI=1/C11H11ClOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,8,12,9,11,4,7,10,5,3,13,6,2,14/E:(1,2)(3,4)(5,6)(14,15)/rA:15nCSCCCOCCCCCCClSC/rB:s1;s2;d3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s3;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11ClOS2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94887 |
Area: | 441.119 |
Solvation: | -2.07911 |
Coulombic: | -10.8316 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 258.789 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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