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Chemical ID: 5231787
Chemical ID:
5231787
Name [?]:
1-(phenylsulfanylmethyl)cyclohex-2-en-1-ol
SMILES [?]:
c1ccc(cc1)SCC2(CCCC=C2)O
InChi [?]:
InChI=1/C13H16OS/c14-13(9-5-2-6-10-13)11-15-12-7-3-1-4-8-12/h1,3-5,7-9,14H,2,6,10-11H2
InChi Info:
AuxInfo=1/0/N:1,12,2,6,13,11,3,5,14,10,8,4,9,15,7/E:(3,4)(7,8)/rA:15cCCCCCCSCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s9d13;s9;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16OS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.23018 |
Area: | 399.059 |
Solvation: | -1.7463 |
Coulombic: | -20.9711 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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