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Chemical ID: 4285592
Chemical ID:
4285592
Name [?]:
4-(3-isopropylsulfanylpropoxy)-1,2-dimethyl-benzene
SMILES [?]:
Cc1ccc(cc1C)OCCCSC(C)C
InChi [?]:
InChI=1/C14H22OS/c1-11(2)16-9-5-8-15-14-7-6-12(3)13(4)10-14/h6-7,10-11H,5,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:15,16,1,8,11,3,4,10,12,6,14,2,7,5,9,13/E:(1,2)/rA:16nCCCCCCCCOCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s11;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41921 |
Area: | 463.942 |
Solvation: | -2.17934 |
Coulombic: | -10.2092 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 238.39 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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