2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol

C13H27NOS — CID 106590062

IUPAC2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCCC(COC)C1
InChIInChI=1S/C13H27NOS/c1-3-5-13(11-16)9-14-7-4-6-12(8-14)10-15-2/h12-13,16H,3-11H2,1-2H3
InChIKeyJTOJJMFYDCXEJM-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.69
Rot. Bonds7

About 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol

2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol (PubChem CID 106590062) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol
PubChem CID106590062
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCCC(COC)C1
InChIInChI=1S/C13H27NOS/c1-3-5-13(11-16)9-14-7-4-6-12(8-14)10-15-2/h12-13,16H,3-11H2,1-2H3
InChIKeyJTOJJMFYDCXEJM-UHFFFAOYSA-N
XLogP2.69
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol
CID 106590065
1-[3-(methoxymethyl)piperidin-1-yl]-N-propylpentan-2-amine
CID 106586522
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-4-methylpentan-1-amine
CID 106587363
1-cyclopentyl-3-[3-(methoxymethyl)piperidin-1-yl]propan-2-ol
CID 103274721
(3S)-3-(methoxymethyl)-1-(2-methylpropyl)pyrrolidine
CID 89358409
1-(2-bromo-3,3,3-trifluoropropyl)-3-(methoxymethyl)piperidine
CID 106588378
1,1,1-trifluoro-3-[3-(methoxymethyl)piperidin-1-yl]propan-2-ol
CID 104567152
3-[3-(methoxymethyl)piperidin-1-yl]-2-(propylamino)propanenitrile
CID 106588520
6-[3-(methoxymethyl)piperidin-1-yl]hexane-1-thiol
CID 106590054
N-ethyl-1-[3-(methoxymethyl)pyrrolidin-1-yl]pentan-2-amine
CID 64569701
N-[1-cyclopentyl-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]propan-1-amine
CID 104746508
1-[3-(methoxymethyl)pyrrolidin-1-yl]-N-propylpentan-2-amine
CID 64569510

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol?
The IUPAC name of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol (CID 106590062) is 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol.
What is the SMILES notation for 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol?
The canonical SMILES for 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol is CCCC(CS)CN1CCCC(COC)C1.
What is the InChIKey of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol?
The InChIKey is JTOJJMFYDCXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-3-5-13(11-16)9-14-7-4-6-12(8-14)10-15-2/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol?
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol has a molecular weight of 245.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]pentane-1-thiol is sourced from PubChem (CID 106590062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).