ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5871015

Chemical ID:

5871015

Name [?]:

5-(4-pentylcyclohexyl)-1,3,4-oxadiazole-2-thiol

SMILES [?]:

CCCCCC1CCC(CC1)c2nnc(o2)S

InChi [?]:

InChI=1/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,5,7,11,8,10,6,9,12,15,13,14,16,17/E:(6,7)(8,9)/rA:17nCCCCCCCCCCCCNNCOS/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s6s10;s9;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂N₂OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7679
Area:	473.034
Solvation:	-1.05796
Coulombic:	-17.9719

Bond Count [?]

All:	18
Single:	16
Double:	2
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	254.393
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	6.26
LogP (Chemaxon):	3.68

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