methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H17NO2S — CID 12988966

IUPACmethyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(SC)c2)CC1
InChIInChI=1S/C14H17NO2S/c1-17-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)18-2/h3-6,10H,7-9H2,1-2H3
InChIKeyQTXMJVVQULMGMP-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.26
Rot. Bonds2

About methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12988966) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12988966
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Namemethyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cccc(SC)c2)CC1
InChIInChI=1S/C14H17NO2S/c1-17-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)18-2/h3-6,10H,7-9H2,1-2H3
InChIKeyQTXMJVVQULMGMP-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 12988966) is methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cccc(SC)c2)CC1.
What is the InChIKey of methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QTXMJVVQULMGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-17-14(16)15-8-6-11(7-9-15)12-4-3-5-13(10-12)18-2/h3-6,10H,7-9H2,1-2H3.
What are the key properties of methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12988966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).