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Chemical ID: 4770030

Chemical ID:

4770030

Name [?]:

ethyl 2-[(4-chlorophenyl)thiocarbamoylsulfanyl]acetate

SMILES [?]:

CCOC(=O)CSC(=S)Nc1ccc(cc1)Cl

InChi [?]:

InChI=1/C11H12ClNO2S2/c1-2-15-10(14)7-17-11(16)13-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,13,15,12,16,6,14,11,4,8,17,10,5,3,9,7/E:(3,4)(5,6)/rA:17nCCOCOCSCSNCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂ClNO₂S₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.98967
Area:	483.881
Solvation:	-2.10736
Coulombic:	-31.9572

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	289.803
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.79
LogP (Chemaxon):	3.51

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