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Chemical ID: 6690457
Chemical ID:
6690457
Name [?]:
methyl 3-(methoxycarbonylmethylsulfanyl)propanoate
SMILES [?]:
COC(=O)CCSCC(=O)OC
InChi [?]:
InChI=1/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,5,6,8,3,9,4,10,2,11,7/rA:12nCOCOCCSCCOOC/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s9;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H12O4S |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26402 |
Area: | 384.903 |
Solvation: | -3.35855 |
Coulombic: | -35.7861 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 192.234 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.55 |
LogP (Chemaxon): | 0.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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