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Chemical ID: 6400983
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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