ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4763129

Chemical ID:

4763129

Name [?]:

None

SMILES [?]:

CS(=NC(=O)c1ccccc1)(=O)c2ccsc2

InChi [?]:

InChI=1/C12H11NO2S2/c1-17(15,11-7-8-16-9-11)13-12(14)10-5-3-2-4-6-10/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,9,8,10,7,11,14,15,17,6,13,4,3,5,12,16,2/E:(3,4)(5,6)/CRV:17.6/rA:17cCSNCOCCCCCCOCCCSC/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;d2;s2;s13;d14;s15;d13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₂S₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.09644
Area:	435.718
Solvation:	-2.79652
Coulombic:	-19.4051

Bond Count [?]

All:	18
Single:	10
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	265.353
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.58
LogP (Chemaxon):	2.19

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