ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine

C9H19NS — CID 164863042

IUPACethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine
SMILESCC.CSC1=C(C)NCCC1
InChIInChI=1S/C7H13NS.C2H6/c1-6-7(9-2)4-3-5-8-6;1-2/h8H,3-5H2,1-2H3;1-2H3
InChIKeyLJIONRQQDKQNJP-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.99
Rot. Bonds1

About ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine

ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine (PubChem CID 164863042) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine.

Molecular Properties

Compound Nameethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine
PubChem CID164863042
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Nameethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine
SMILESCC.CSC1=C(C)NCCC1
InChIInChI=1S/C7H13NS.C2H6/c1-6-7(9-2)4-3-5-8-6;1-2/h8H,3-5H2,1-2H3;1-2H3
InChIKeyLJIONRQQDKQNJP-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine?
The IUPAC name of ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine (CID 164863042) is ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine.
What is the SMILES notation for ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine?
The canonical SMILES for ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine is CC.CSC1=C(C)NCCC1.
What is the InChIKey of ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine?
The InChIKey is LJIONRQQDKQNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS.C2H6/c1-6-7(9-2)4-3-5-8-6;1-2/h8H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine?
ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine has a molecular weight of 173.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-5-methylsulfanyl-1,2,3,4-tetrahydropyridine is sourced from PubChem (CID 164863042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).