4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine

C12H15NS — CID 12988965

IUPAC4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine
SMILESCSc1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H15NS/c1-14-12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3
InChIKeySNWOGYXQQFQOME-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.79
Rot. Bonds2

About 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine

4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine (PubChem CID 12988965) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine
PubChem CID12988965
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine
SMILESCSc1cccc(C2=CCNCC2)c1
InChIInChI=1S/C12H15NS/c1-14-12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3
InChIKeySNWOGYXQQFQOME-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine (CID 12988965) is 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine is CSc1cccc(C2=CCNCC2)c1.
What is the InChIKey of 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is SNWOGYXQQFQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-14-12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine?
4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 205.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylphenyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 12988965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).