ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3996716

Chemical ID:

3996716

Name [?]:

1,1-dioxo-N-phenyl-2,3-dihydrothiophen-3-amine

SMILES [?]:

c1ccc(cc1)NC2CS(=O)(=O)C=C2

InChi [?]:

InChI=1/C10H11NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-7,10-11H,8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,14,13,9,4,8,7,11,12,10/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:14cCCCCCCNCCSOOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;d10;s10;s8d13;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁NO₂S
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	1

ZAP Information [?]

Total:	6.45957
Area:	370.718
Solvation:	-2.80837
Coulombic:	-14.6533

Bond Count [?]

All:	15
Single:	9
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	209.266
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.72
LogP (Chemaxon):	0.87

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value