1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine

C16H30N2S — CID 79949011

IUPAC1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine
SMILESCC1(C)CCSCC1N1CCCCC1C1CCCN1
InChIInChI=1S/C16H30N2S/c1-16(2)8-11-19-12-15(16)18-10-4-3-7-14(18)13-6-5-9-17-13/h13-15,17H,3-12H2,1-2H3
InChIKeyYWYPIIUFWIHWFX-UHFFFAOYSA-N
MW282.50 g/mol
LogP3.12
Rot. Bonds2

About 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine

1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine (PubChem CID 79949011) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine.

Molecular Properties

Compound Name1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine
PubChem CID79949011
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine
SMILESCC1(C)CCSCC1N1CCCCC1C1CCCN1
InChIInChI=1S/C16H30N2S/c1-16(2)8-11-19-12-15(16)18-10-4-3-7-14(18)13-6-5-9-17-13/h13-15,17H,3-12H2,1-2H3
InChIKeyYWYPIIUFWIHWFX-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyrrolidin-2-yl-1-(thian-3-yl)piperidine
CID 63256447
1-(5,5-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine
CID 79946618
2-pyrrolidin-2-yl-1-(2,4,4-trimethylcyclohexyl)piperidine
CID 81321562
1-cyclobutyl-2-pyrrolidin-2-ylpiperidine
CID 63935777
2-pyrrolidin-2-yl-1-(thian-4-yl)pyrrolidine
CID 62274739
2-pyrrolidin-2-yl-1-spiro[4.5]decan-8-ylpiperidine
CID 114818840
2-pyrrolidin-2-yl-1-spiro[3.5]nonan-3-ylpyrrolidine
CID 102952516
1-(2-ethylcyclohexyl)-2-pyrrolidin-2-ylpiperidine
CID 63863432
2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)cyclohexan-1-ol
CID 62273749
1-(2-methoxycyclohexyl)-2-pyrrolidin-2-ylpyrrolidine
CID 106873240
3-(2-pyrrolidin-2-ylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 55169145
1-(4,4-dimethylthian-3-yl)piperidine-3-carboxylic acid
CID 79955917

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine?
The IUPAC name of 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine (CID 79949011) is 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine.
What is the SMILES notation for 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine?
The canonical SMILES for 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine is CC1(C)CCSCC1N1CCCCC1C1CCCN1.
What is the InChIKey of 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine?
The InChIKey is YWYPIIUFWIHWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-16(2)8-11-19-12-15(16)18-10-4-3-7-14(18)13-6-5-9-17-13/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine?
1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine has a molecular weight of 282.50 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylthian-3-yl)-2-pyrrolidin-2-ylpiperidine is sourced from PubChem (CID 79949011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).