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Chemical ID: 6299510
Chemical ID:
6299510
Name [?]:
3,5-bis(methylsulfanyl)isothiazole-4-carbonyl chloride
SMILES [?]:
CSc1c(c(sn1)SC)C(=O)Cl
InChi [?]:
InChI=1/C6H6ClNOS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,4,10,3,5,12,7,11,2,8,6/rA:12nCSCCCSNSCCOCl/rB:s1;s2;s3;d4;s5;d3s6;s5;s8;s4;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H6ClNOS3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20629 |
Area: | 382.577 |
Solvation: | -1.35814 |
Coulombic: | -14.0171 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 239.769 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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