ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3886270

Chemical ID:

3886270

Name [?]:

2-(2-aminophenyl)sulfanyl-N-phenyl-acetamide

SMILES [?]:

c1ccc(cc1)NC(=O)CSc2ccccc2N

InChi [?]:

InChI=1/C14H14N2OS/c15-12-8-4-5-9-13(12)18-10-14(17)16-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,15,14,3,5,16,13,10,4,17,12,8,18,7,9,11/E:(2,3)(6,7)/rA:18nCCCCCCNCOCSCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.34655
Area:	452.936
Solvation:	-2.97685
Coulombic:	-38.2609

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	258.34
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.42
LogP (Chemaxon):	2.68

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