ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4118305

Chemical ID:

4118305

Name [?]:

4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenol

SMILES [?]:

Cc1cc(nc(n1)Sc2ccc(cc2)O)C

InChi [?]:

InChI=1/C12H12N2OS/c1-8-7-9(2)14-12(13-8)16-11-5-3-10(15)4-6-11/h3-7,15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,11,13,10,14,3,2,4,12,9,6,7,5,15,8/E:(1,2)(3,4)(5,6)(8,9)(13,14)/rA:16nCCCCNCNSCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s12;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01316
Area:	411.313
Solvation:	-2.26967
Coulombic:	-27.9548

Bond Count [?]

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

Chemical Properties

Molecular Weight:	232.303
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	2.24
LogP (Chemaxon):	3.16

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