2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine

C14H21NO2S — CID 154865722

IUPAC2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCC2CCC2)c1OC
InChIInChI=1S/C14H21NO2S/c1-16-13-6-8-15-12(14(13)17-2)10-18-9-7-11-4-3-5-11/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyOJLKULBMGZNOSZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.52
Rot. Bonds7

About 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine

2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine (PubChem CID 154865722) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine.

Molecular Properties

Compound Name2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine
PubChem CID154865722
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine
SMILESCOc1ccnc(CSCCC2CCC2)c1OC
InChIInChI=1S/C14H21NO2S/c1-16-13-6-8-15-12(14(13)17-2)10-18-9-7-11-4-3-5-11/h6,8,11H,3-5,7,9-10H2,1-2H3
InChIKeyOJLKULBMGZNOSZ-UHFFFAOYSA-N
XLogP3.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
2-[2-(cyclohexen-1-yl)ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 154876645
3,4-dimethoxy-2-[2-(oxolan-2-ylmethoxy)ethylsulfanylmethyl]pyridine
CID 154862410
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
2-benzyl-3,4-dimethoxypyridine
CID 141149610
3-[cyclobutyl-[(3,4-dimethoxy-2-pyridinyl)methyl]amino]propan-1-ol
CID 103173852
1-[2-(chloromethyl)cyclopentyl]-N-[(3,4-dimethoxy-2-pyridinyl)methyl]methanamine
CID 103173977
2-(aminomethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-methylcyclopentan-1-amine
CID 103173606
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
CID 103174046
(5S)-9-(cyclobutylmethyl)-2-[(3,4-dimethoxy-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane
CID 126425953

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine?
The IUPAC name of 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine (CID 154865722) is 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine.
What is the SMILES notation for 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine?
The canonical SMILES for 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine is COc1ccnc(CSCCC2CCC2)c1OC.
What is the InChIKey of 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine?
The InChIKey is OJLKULBMGZNOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-16-13-6-8-15-12(14(13)17-2)10-18-9-7-11-4-3-5-11/h6,8,11H,3-5,7,9-10H2,1-2H3.
What are the key properties of 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine?
2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine has a molecular weight of 267.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutylethylsulfanylmethyl)-3,4-dimethoxypyridine is sourced from PubChem (CID 154865722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).