2-tert-butylsulfanyl-1-pyridin-3-ylethanone

C11H15NOS — CID 65133934

IUPAC2-tert-butylsulfanyl-1-pyridin-3-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccnc1
InChIInChI=1S/C11H15NOS/c1-11(2,3)14-8-10(13)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3
InChIKeyTYHYMJPGKGFZJZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.80
Rot. Bonds3

About 2-tert-butylsulfanyl-1-pyridin-3-ylethanone

2-tert-butylsulfanyl-1-pyridin-3-ylethanone (PubChem CID 65133934) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-pyridin-3-ylethanone
PubChem CID65133934
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-tert-butylsulfanyl-1-pyridin-3-ylethanone
SMILESCC(C)(C)SCC(=O)c1cccnc1
InChIInChI=1S/C11H15NOS/c1-11(2,3)14-8-10(13)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3
InChIKeyTYHYMJPGKGFZJZ-UHFFFAOYSA-N
XLogP2.80
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
2-tert-butylsulfanyl-1-quinolin-6-ylethanone
CID 81219969
CID 172748531
CID 172748531
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
1-pyridin-3-ylpentan-1-one
CID 12648543
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
iodoethane;pyridine-3-carboxylic acid
CID 158495952
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-pyridin-3-ylethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-pyridin-3-ylethanone (CID 65133934) is 2-tert-butylsulfanyl-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-pyridin-3-ylethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-pyridin-3-ylethanone is CC(C)(C)SCC(=O)c1cccnc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-pyridin-3-ylethanone?
The InChIKey is TYHYMJPGKGFZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-11(2,3)14-8-10(13)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-1-pyridin-3-ylethanone?
2-tert-butylsulfanyl-1-pyridin-3-ylethanone has a molecular weight of 209.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-pyridin-3-ylethanone is sourced from PubChem (CID 65133934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).