ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6637258

CCc1ccc(cc1)NC(=O)CSCCCCCCSCC(=O)Nc2ccc(cc2)CC

Chemical ID:

6637258

Name [?]:

N-(4-ethylphenyl)-2-[6-[(4-ethylphenyl)carbamoylmethylsulfanyl]hexylsulfanyl]acetamide

SMILES [?]:

CCc1ccc(cc1)NC(=O)CSCCCCCCSCC(=O)Nc2ccc(cc2)CC

InChi [?]:

InChI=1/C26H36N2O2S2/c1-3-21-9-13-23(14-10-21)27-25(29)19-31-17-7-5-6-8-18-32-20-26(30)28-24-15-11-22(4-2)12-16-24/h9-16H,3-8,17-20H2,1-2H3,(H,27,29)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,32,2,31,16,17,15,18,4,8,27,29,5,7,26,30,14,19,12,21,3,28,6,25,10,22,9,24,11,23,13,20/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:32nCCCCCCCCNCOCSCCCCCCSCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₂O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	15.408
Area:	816.881
Solvation:	-5.01406
Coulombic:	-43.545

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	17
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	472.708
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.46
LogP (Chemaxon):	6.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value