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Chemical ID: 4805915
Chemical ID:
4805915
Name [?]:
N-(1,1-dioxothiolan-3-yl)-3-methyl-N-sec-butyl-butanamide
SMILES [?]:
CCC(C)N(C1CCS(=O)(=O)C1)C(=O)CC(C)C
InChi [?]:
InChI=1/C13H25NO3S/c1-5-11(4)14(13(15)8-10(2)3)12-6-7-18(16,17)9-12/h10-12H,5-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,17,18,4,2,7,8,15,12,16,3,6,13,5,14,10,11,9/E:(2,3)(16,17)/CRV:18.6/rA:18cCCCCNCCCSOOCCOCCCC/rB:s1;s2;s3;s3;s5;s6;s7;s8;d9;d9;s6s9;s5;d13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H25NO3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.07253 |
Area: | 454.511 |
Solvation: | -3.29025 |
Coulombic: | -17.753 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.36 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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