Chemical ID: 5058711

c1cc2c(cc1Br)NC(=O)CS2
Chemical ID:
5058711
Name [?]:
8-bromo-2-thia-5-azabicyclo[4.4.0]deca-6,8,10-trien-4-one
SMILES [?]:
c1cc2c(cc1Br)NC(=O)CS2
InChi [?]:
InChI=1/C8H6BrNOS/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,4,3,9,7,8,10,12/rA:12nCCCCCCBrNCOCS/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;d9;s9;s3s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6BrNOS
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.83444
Area:336.917
Solvation:-1.58849
Coulombic:-21.0776
Bond Count [?]
All:13
Single:9
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:244.109
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.01
LogP (Chemaxon):2.21

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Descriptor Annotations

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