ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5219682

Chemical ID:

5219682

Name [?]:

6-benzyl-2-methyl-thiazinane 1,1-dioxide

SMILES [?]:

CN1CCCC(S1(=O)=O)Cc2ccccc2

InChi [?]:

InChI=1/C12H17NO2S/c1-13-9-5-8-12(16(13,14)15)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,4,12,16,5,3,10,11,6,2,8,9,7/E:(3,4)(6,7)(14,15)/CRV:16.6/rA:16cCNCCCCSOOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;d7;d7;s6;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	2

ZAP Information [?]

Total:	7.09538
Area:	388.067
Solvation:	-2.6063
Coulombic:	-6.62206

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	239.335
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.84
LogP (Chemaxon):	1.79

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