ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7306338

Chemical ID:

7306338

Name [?]:

2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)-N-(2-thienylmethyl)acetamide

SMILES [?]:

c1cc(sc1)CNC(=O)CSc2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C15H15NO3S2/c17-15(16-9-12-2-1-7-20-12)10-21-11-3-4-13-14(8-11)19-6-5-18-13/h1-4,7-8H,5-6,9-10H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,13,14,20,19,5,17,6,10,12,3,15,16,8,7,9,21,18,4,11/rA:21nCCCSCCNCOCSCCCCCCOCCO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₃S₂
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.66565
Area:	523.658
Solvation:	-4.42579
Coulombic:	-37.8637

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.417
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.06
LogP (Chemaxon):	1.81

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