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5-Cyclopropoxy-2,3-bis(methylsulfanyl)pyridine
1. Names and Identifiers
- 1.1 Name
- 5-Cyclopropoxy-2,3-bis(methylsulfanyl)pyridine
- 1.2 Synonyms
- MB62189;
- 1.3 CAS No.
- 1243405-88-0
- 1.4 CID
- 72230081
- 1.5 Molecular Formula
- C10H13NOS2
- 1.6 Inchi
- InChI=1S/C10H13NOS2/c1-13-9-5-8(12-7-3-4-7)6-11-10(9)14-2/h5-7H,3-4H2,1-2H3
- 1.7 InChkey
- MCNSCLYMODNKIV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CSC1=C(N=CC(=C1)OC2CC2)SC
- 1.9 Isomers Smiles
- CSC1=C(N=CC(=C1)OC2CC2)SC
2. Computed Properties
- Molecular Weight：227.4g/mol
- Molecular Formula：C10H13NOS2
- Compound Is Canonicalized：True
- Exact Mass：2.7
- XLogP3-AA：227.04385639
- Monoisotopic Mass：227.04385639
- Complexity：187
- Rotatable Bond Count：4
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：4
- Topological Polar Surface Area：72.7
- Heavy Atom Count：：14
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADccByIABgAAAAAAAAAAAAGAAAAAAAAAAsAAAAAAAAAAABgAAAHgQAAAAACBTh0ga+h5IIFAigADBnRASC2CBxaDAA2DwvTJgOJuLksZuHOCjkwBHY6AYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
3. Realated Product Infomation
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