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Chemical ID: 6435972
Chemical ID:
6435972
Name [?]:
1-phenylsulfanylazepan-2-one
SMILES [?]:
c1ccc(cc1)SN2CCCCCC2=O
InChi [?]:
InChI=1/C12H15NOS/c14-12-9-5-2-6-10-13(12)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChi Info:
AuxInfo=1/0/N:1,11,2,6,12,10,3,5,13,9,4,14,8,15,7/E:(3,4)(7,8)/rA:15nCCCCCCSNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s8s13;d14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NOS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41403 |
Area: | 377.78 |
Solvation: | -2.03047 |
Coulombic: | -15.3707 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 221.32 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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