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Chemical ID: 6762520

Chemical ID:

6762520

Name [?]:

8-ethyl-3,3-dioxo-6-(p-tolyl)-3$l^{6}-thia-6,8-diazabicyclo[3.3.0]octane-7-thione

SMILES [?]:

CCN1C2CS(=O)(=O)CC2N(C1=S)c3ccc(cc3)C

InChi [?]:

InChI=1/C14H18N2O2S2/c1-3-15-12-8-20(17,18)9-13(12)16(14(15)19)11-6-4-10(2)5-7-11/h4-7,12-13H,3,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,16,18,15,19,5,9,17,14,4,10,12,3,11,7,8,13,6/E:(4,5)(6,7)(17,18)/CRV:20.6/rA:20cCCNCCSOOCCNCSCCCCCCC/rB:s1;s2;s3;s4;s5;d6;d6;s6;s4s9;s10;s3s11;d12;s11;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂O₂S₂
All Atoms:	38
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	9.08123
Area:	479.807
Solvation:	-2.91395
Coulombic:	-16.7022

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	310.437
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.2
LogP (Chemaxon):	1.53

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