Chemical ID: 6400983

CCCCOc1ccc(cc1)CSCCCN
Chemical ID:
6400983
Name [?]:
3-[(4-butoxyphenyl)methylsulfanyl]propan-1-amine
SMILES [?]:
CCCCOc1ccc(cc1)CSCCCN
InChi [?]:
InChI=1/C14H23NOS/c1-2-3-10-16-14-7-5-13(6-8-14)12-17-11-4-9-15/h5-8H,2-4,9-12,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,15,8,10,7,11,16,4,14,12,9,6,17,5,13/E:(5,6)(7,8)/rA:17nCCCCOCCCCCCCSCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H23NOS
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:9.87662
Area:499.212
Solvation:-2.60368
Coulombic:-22.5545
Bond Count [?]
All:17
Single:14
Double:3
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:253.405
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.54
LogP (Chemaxon):2.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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