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Chemical ID: 4286276

Chemical ID:

4286276

Name [?]:

1-(3-isopropylsulfanylpropoxy)-4-nitro-benzene

SMILES [?]:

CC(C)SCCCOc1ccc(cc1)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H17NO3S/c1-10(2)17-9-3-8-16-12-6-4-11(5-7-12)13(14)15/h4-7,10H,3,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,6,11,13,10,14,7,5,2,12,9,15,16,17,8,4/E:(1,2)(4,5)(6,7)(14,15)/CRV:13.5/rA:17nCCCSCCCOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.93921
Area:	472.432
Solvation:	-7.87158
Coulombic:	-20.3723

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	255.334
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.75
LogP (Chemaxon):	3.16

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value