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Chemical ID: 6708191

Chemical ID:

6708191

Name [?]:

methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

SMILES [?]:

Cc1cc(=O)[nH]c(n1)SCc2ccc(cc2)C(=O)OC

InChi [?]:

InChI=1/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,20,12,16,13,15,3,10,2,11,14,4,17,7,8,6,5,18,19,9/E:(3,4)(5,6)/rA:20nCCCCONCNSCCCCCCCCOOC/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.61624
Area:	500.326
Solvation:	-2.89191
Coulombic:	-46.6951

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	290.339
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.71
LogP (Chemaxon):	2.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value