ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6680933

Chemical ID:

6680933

Name [?]:

4,6-dichloro-2-methylsulfanyl-5-phenyl-pyrimidine

SMILES [?]:

CSc1nc(c(c(n1)Cl)c2ccccc2)Cl

InChi [?]:

InChI=1/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,11,15,10,6,5,7,3,16,9,4,8,2/E:(3,4)(5,6)(9,10)(12,13)(14,15)/rA:16nCSCNCCCNClCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;s10;d11;s12;d13;d10s14;s5;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈Cl₂N₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.81736
Area:	428.039
Solvation:	-0.883618
Coulombic:	-15.8889

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	271.166
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.92
LogP (Chemaxon):	4.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value