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Chemical ID: 7101126
Chemical ID:
7101126
Name [?]:
2-(2-thienylmethylamino)butan-1-ol
SMILES [?]:
CCC(CO)NCc1cccs1
InChi [?]:
InChI=1/C9H15NOS/c1-2-8(7-11)10-6-9-4-3-5-12-9/h3-5,8,10-11H,2,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,11,7,4,3,8,6,5,12/rA:12cCCCCONCCCCCS/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;s8s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H15NOS |
All Atoms: | 27 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.59646 |
Area: | 372.105 |
Solvation: | -2.70616 |
Coulombic: | -26.203 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 185.288 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 0.71 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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