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

C12H25NOS — CID 106590065

IUPAC2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol
SMILESCCC(CS)CN1CCCC(COC)C1
InChIInChI=1S/C12H25NOS/c1-3-11(10-15)7-13-6-4-5-12(8-13)9-14-2/h11-12,15H,3-10H2,1-2H3
InChIKeyOSOPTEPAIRKABI-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.30
Rot. Bonds6

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

2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol (PubChem CID 106590065) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol
PubChem CID106590065
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol
SMILESCCC(CS)CN1CCCC(COC)C1
InChIInChI=1S/C12H25NOS/c1-3-11(10-15)7-13-6-4-5-12(8-13)9-14-2/h11-12,15H,3-10H2,1-2H3
InChIKeyOSOPTEPAIRKABI-UHFFFAOYSA-N
XLogP2.30
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.30
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]pentane-1-thiol
CID 106590062
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-4-methylpentan-1-amine
CID 106587363
[1-(2-ethylbutyl)piperidin-3-yl]methanol
CID 82931010
1-cyclopentyl-3-[3-(methoxymethyl)piperidin-1-yl]propan-2-ol
CID 103274721
N-[[1-(2-ethylbutyl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 82925348
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
1-[3-(methoxymethyl)piperidin-1-yl]-N-propylpentan-2-amine
CID 106586522
6-[3-(methoxymethyl)piperidin-1-yl]hexane-1-thiol
CID 106590054
3-[3-(methoxymethyl)piperidin-1-yl]-2-(propylamino)propanenitrile
CID 106588520
(3S)-3-(methoxymethyl)-1-(2-methylpropyl)pyrrolidine
CID 89358409
1-(2,2-dimethoxyethyl)-3-ethylpiperidine
CID 66221675

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol?
The IUPAC name of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol (CID 106590065) is 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol.
What is the SMILES notation for 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol?
The canonical SMILES for 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol is CCC(CS)CN1CCCC(COC)C1.
What is the InChIKey of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol?
The InChIKey is OSOPTEPAIRKABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-11(10-15)7-13-6-4-5-12(8-13)9-14-2/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol?
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]butane-1-thiol has a molecular weight of 231.40 g/mol, XLogP of 2.30, 6 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]butane-1-thiol is sourced from PubChem (CID 106590065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).