Chemical ID: 6299510

CSc1c(c(sn1)SC)C(=O)Cl
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

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