1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one

C14H21NOS — CID 79745251

IUPAC1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one
SMILESCCc1ccc(CC(=O)CSCC(C)C)nc1
InChIInChI=1S/C14H21NOS/c1-4-12-5-6-13(15-8-12)7-14(16)10-17-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3
InChIKeyXQUXMQOWBLIKCH-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.14
Rot. Bonds7

About 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one

1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one (PubChem CID 79745251) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one
PubChem CID79745251
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one
SMILESCCc1ccc(CC(=O)CSCC(C)C)nc1
InChIInChI=1S/C14H21NOS/c1-4-12-5-6-13(15-8-12)7-14(16)10-17-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3
InChIKeyXQUXMQOWBLIKCH-UHFFFAOYSA-N
XLogP3.14
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one?
The IUPAC name of 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one (CID 79745251) is 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one?
The canonical SMILES for 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one is CCc1ccc(CC(=O)CSCC(C)C)nc1.
What is the InChIKey of 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one?
The InChIKey is XQUXMQOWBLIKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-12-5-6-13(15-8-12)7-14(16)10-17-9-11(2)3/h5-6,8,11H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one?
1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one has a molecular weight of 251.39 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-pyridinyl)-3-(2-methylpropylsulfanyl)propan-2-one is sourced from PubChem (CID 79745251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).