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Chemical ID: 6190458
Chemical ID:
6190458
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N3CCS(=O)(=O)N=C3S2
InChi [?]:
InChI=1/C9H8N2O2S2/c12-15(13)6-5-11-7-3-1-2-4-8(7)14-9(11)10-15/h1-4H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,8,9,5,4,14,13,7,11,12,15,10/E:(12,13)/CRV:15.6/rA:15nCCCCCCNCCSOONCS/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;d10;s10;s7d13;s4s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N2O2S2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.6009 |
Area: | 370.969 |
Solvation: | -2.67333 |
Coulombic: | -12.4181 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 240.304 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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