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Chemical ID: 7971924

Chemical ID:

7971924

Name [?]:

2-(p-tolyl)-2-(2-thienylsulfonyl)ethanamine

SMILES [?]:

Cc1ccc(cc1)[C@H](CN)S(=O)(=O)c2cccs2

InChi [?]:

InChI=1/C13H15NO2S2/c1-10-4-6-11(7-5-10)12(9-14)18(15,16)13-3-2-8-17-13/h2-8,12H,9,14H2,1H3/t12-/m0/s1

InChi Info:

AuxInfo=1/0/N:1,16,15,3,7,4,6,17,9,2,5,8,14,10,12,13,18,11/E:(4,5)(6,7)(15,16)/it:im/CRV:18.6/rA:18cCCCCCCCCCNSOOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s8;d11;d11;s11;d14;s15;d16;s14s17;/rC:.5443,1.3646,-.0164;.4275,-.1373,-.0577;.3318,-.79,-1.2725;.2247,-2.1677,-1.3104;.2136,-2.8927,-.1335;.3102,-2.2401,1.0813;.4217,-.8628,1.119;.0958,-4.3945,-.1748;-1.1628,-4.8283,.5794;-2.352,-4.3383,-.1302;1.5549,-5.1372,.6064;2.7304,-4.9126,-.1598;1.5316,-4.977,2.0181;1.2817,-6.8662,.4049;1.5671,-7.6573,-.6582;1.2613,-9.0037,-.593;.6852,-9.4932,.5321;.5646,-8.0322,1.5509;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₂S₂
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.5207
Area:	452.551
Solvation:	-2.79308
Coulombic:	-17.9849

Bond Count [?]

All:	34
Single:	27
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.396
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.58
LogP (Chemaxon):	2.18

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