1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone

C12H17NOS — CID 107750473

IUPAC1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone
SMILESCCC(C)CSc1ccc(C(C)=O)cn1
InChIInChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-11(7-13-12)10(3)14/h5-7,9H,4,8H2,1-3H3
InChIKeyGRIVKZFGSYZDIB-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.42
Rot. Bonds5

About 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone

1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone (PubChem CID 107750473) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone
PubChem CID107750473
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone
SMILESCCC(C)CSc1ccc(C(C)=O)cn1
InChIInChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-11(7-13-12)10(3)14/h5-7,9H,4,8H2,1-3H3
InChIKeyGRIVKZFGSYZDIB-UHFFFAOYSA-N
XLogP3.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methylbutylsulfanyl)pyridine-3-carboximidamide
CID 107750112
1-(6-pentylsulfanyl-3-pyridinyl)ethanone
CID 107750422
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248
6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
6-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 64801750
1-[6-[butyl(3-methylpentyl)amino]-3-pyridinyl]ethanone
CID 70906617
5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
6-ethylsulfanyl-N-(3-hydroxy-4-methylpentyl)pyridine-3-carboxamide
CID 111460539
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
2-methyl-6-(2-methylbutylsulfanyl)pyridine-4-carboxylic acid
CID 107747359

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone (CID 107750473) is 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone is CCC(C)CSc1ccc(C(C)=O)cn1.
What is the InChIKey of 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone?
The InChIKey is GRIVKZFGSYZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-11(7-13-12)10(3)14/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone?
1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone has a molecular weight of 223.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylbutylsulfanyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 107750473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).