3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol

C12H25NOS — CID 107396246

IUPAC3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol
SMILESCOC1(C)CCCN(CC(C)(C)CS)C1
InChIInChI=1S/C12H25NOS/c1-11(2,10-15)8-13-7-5-6-12(3,9-13)14-4/h15H,5-10H2,1-4H3
InChIKeyUNGROTRYBDQGMH-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol

3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol (PubChem CID 107396246) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol
PubChem CID107396246
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol
SMILESCOC1(C)CCCN(CC(C)(C)CS)C1
InChIInChI=1S/C12H25NOS/c1-11(2,10-15)8-13-7-5-6-12(3,9-13)14-4/h15H,5-10H2,1-4H3
InChIKeyUNGROTRYBDQGMH-UHFFFAOYSA-N
XLogP2.44
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.44
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-methoxy-3-methylpiperidin-1-yl)ethanethiol
CID 107396245
2-(cyclopropylamino)-3-(3-methoxy-3-methylpiperidin-1-yl)-2-methylpropan-1-ol
CID 107395980
4-(3-methoxy-3-methylpiperidin-1-yl)-3,3-dimethyl-N-propylbutan-2-amine
CID 107395195
2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 107395180
N,2-diethyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]butan-1-amine
CID 107395092
2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107395093
2-(3-methoxy-3-methylpiperidin-1-yl)acetonitrile
CID 107392603
2-ethyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-N-propylbutan-1-amine
CID 107395160
2-(3-methoxy-3-methylpiperidin-1-yl)-N-methylethanamine
CID 107391084
2-cyclopropyl-3-(3-methoxy-3-methylpiperidin-1-yl)-2-(methylamino)propan-1-ol
CID 107395999
4-methoxy-1-(3-methoxy-3-methylpiperidin-1-yl)-4-methylpentan-3-ol
CID 114229284
1-(2-bromo-3,3,3-trifluoropropyl)-3-methoxy-3-methylpiperidine
CID 107394421

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol (CID 107396246) is 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol is COC1(C)CCCN(CC(C)(C)CS)C1.
What is the InChIKey of 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol?
The InChIKey is UNGROTRYBDQGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,10-15)8-13-7-5-6-12(3,9-13)14-4/h15H,5-10H2,1-4H3.
What are the key properties of 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol?
3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol has a molecular weight of 231.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpiperidin-1-yl)-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 107396246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).