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Chemical ID: 7119448

Chemical ID:

7119448

Name [?]:

1-isopropyl-4-[(4-methylsulfanylphenyl)methyl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CC(C)[NH+]1CC[NH+](CC1)Cc2ccc(cc2)SC

InChi [?]:

InChI=1/C15H24N2S/c1-13(2)17-10-8-16(9-11-17)12-14-4-6-15(18-3)7-5-14/h4-7,13H,8-12H2,1-3H3/p+2

InChi Info:

AuxInfo=1/1/N:1,3,18,12,16,13,15,6,8,5,9,10,2,11,14,7,4,17/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:18nCCCN+CCN+CCCCCCCCCSC/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s7;s10;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₆N₂S+2
All Atoms:	44
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-91.4881
Area:	469.146
Solvation:	-103.217
Coulombic:	110.158

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.446
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.04
LogP (Chemaxon):	3.15

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