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Chemical ID: 5213310

Chemical ID:

5213310

Name [?]:

1-phenyl-2-[4-(phenylsulfanylmethyl)phenyl]amino-ethanol

SMILES [?]:

c1ccc(cc1)C(CNc2ccc(cc2)CSc3ccccc3)O

InChi [?]:

InChI=1/C21H21NOS/c23-21(18-7-3-1-4-8-18)15-22-19-13-11-17(12-14-19)16-24-20-9-5-2-6-10-20/h1-14,21-23H,15-16H2

InChi Info:

AuxInfo=1/0/N:1,21,2,6,20,22,3,5,19,23,12,14,11,15,8,16,13,4,10,18,7,9,24,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24cCCCCCCCCNCCCCCCCSCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁NOS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5305
Area:	580.837
Solvation:	-2.99038
Coulombic:	-33.8139

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	335.464
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.96
LogP (Chemaxon):	5.35

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