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Chemical ID: 6833180
Chemical ID:
6833180
Name [?]:
2-(3-bromophenyl)amino-2-oxo-ethanethiolate
SMILES [?]:
c1cc(cc(c1)Br)NC(=O)C[S-]
InChi [?]:
InChI=1/C8H8BrNOS/c9-6-2-1-3-7(4-6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,2,4,11,5,3,9,7,8,10,12/rA:12nCCCCCCBrNCOCS-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7BrNOS- |
All Atoms: | 19 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.6114 |
Area: | 361.261 |
Solvation: | -38.6429 |
Coulombic: | -6.46763 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.117 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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