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Chemical ID: 5010859
Chemical ID:
5010859
Name [?]:
2-methyl-2-phenyl-1,3-dithiane
SMILES [?]:
CC1(SCCCS1)c2ccccc2
InChi [?]:
InChI=1/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,5,9,13,4,6,8,2,3,7/E:(3,4)(6,7)(8,9)(12,13)/rA:13nCCSCCCSCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s2;s8;d9;s10;d11;d8s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92031 |
Area: | 357.098 |
Solvation: | -1.00714 |
Coulombic: | -4.88666 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 210.361 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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