ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4954919

Chemical ID:

4954919

Name [?]:

2-(4-chlorophenyl)sulfanyl-N,N-dipentyl-acetamide

SMILES [?]:

CCCCCN(CCCCC)C(=O)CSc1ccc(cc1)Cl

InChi [?]:

InChI=1/C18H28ClNOS/c1-3-5-7-13-20(14-8-6-4-2)18(21)15-22-17-11-9-16(19)10-12-17/h9-12H,3-8,13-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,10,3,9,4,8,18,20,17,21,5,7,14,19,16,12,22,6,13,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22nCCCCCNCCCCCCOCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈ClNOS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9472
Area:	614.732
Solvation:	-2.42115
Coulombic:	-19.7377

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	341.94
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.27
LogP (Chemaxon):	5.27

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