ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6426513

Chemical ID:

6426513

Name [?]:

4-hydroxy-6-methyl-3-phenylsulfanyl-pyran-2-one

SMILES [?]:

Cc1cc(c(c(=O)o1)Sc2ccccc2)O

InChi [?]:

InChI=1/C12H10O3S/c1-8-7-10(13)11(12(14)15-8)16-9-5-3-2-4-6-9/h2-7,13H,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,11,15,3,2,10,4,5,6,16,7,8,9/E:(3,4)(5,6)/rA:16nCCCCCCOOSCCCCCCO/rB:s1;d2;s3;d4;s5;d6;s2s6;s5;s9;s10;d11;s12;d13;d10s14;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀O₃S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.98346
Area:	395.74
Solvation:	-2.91004
Coulombic:	-35.6736

Bond Count [?]

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

Chemical Properties

Molecular Weight:	234.272
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.69
LogP (Chemaxon):	3.61

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