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Chemical ID: 5043812
Chemical ID:
5043812
Name [?]:
12-(2-sulfanylacetyl)oxydodecyl 2-sulfanylacetate
SMILES [?]:
C(CCCCCCOC(=O)CS)CCCCCOC(=O)CS
InChi [?]:
InChI=1/C16H30O4S2/c17-15(13-21)19-11-9-7-5-3-1-2-4-6-8-10-12-20-16(18)14-22/h21-22H,1-14H2
InChi Info:
AuxInfo=1/0/N:1,2,13,3,14,4,15,5,16,6,17,7,21,11,19,9,20,10,18,8,22,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCCOCOCSCCCCCOCOCS/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s1;s13;s14;s15;s16;s17;s18;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H30O4S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7076 |
Area: | 671.575 |
Solvation: | -4.08175 |
Coulombic: | -42.3614 |
Bond Count [?]
All: | 21 |
Single: | 19 |
Double: | 2 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 350.539 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.41 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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