ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6492804

Chemical ID:

6492804

Name [?]:

(4-chlorophenyl)-(6-methyl-2-sulfanyl-pyrimidin-4-yl)sulfanyl-methanone

SMILES [?]:

Cc1cc(nc(n1)S)SC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C12H9ClN2OS2/c1-7-6-10(15-12(17)14-7)18-11(16)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15,17)

InChi Info:

AuxInfo=1/1/N:1,13,17,14,16,3,2,12,15,4,10,6,18,7,5,11,8,9/E:(2,3)(4,5)/rA:18nCCCCNCNSSCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s4;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉ClN₂OS₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.26726
Area:	472.839
Solvation:	-2.55371
Coulombic:	-22.871

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	296.797
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.03
LogP (Chemaxon):	3.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value