4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine

C17H34N2S — CID 146600177

IUPAC4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine
SMILESCC(C)CCN1CCC(SC(C)CC2CCNCC2)C1
InChIInChI=1S/C17H34N2S/c1-14(2)6-10-19-11-7-17(13-19)20-15(3)12-16-4-8-18-9-5-16/h14-18H,4-13H2,1-3H3
InChIKeyKSVRGJVGMXBSRT-UHFFFAOYSA-N
MW298.54 g/mol
LogP3.62
Rot. Bonds7

About 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine

4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine (PubChem CID 146600177) has the molecular formula C17H34N2S and a molecular weight of 298.54 g/mol. Its IUPAC name is 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine.

Molecular Properties

Compound Name4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine
PubChem CID146600177
Molecular FormulaC17H34N2S
Molecular Weight298.54 g/mol
Exact Mass298.24
IUPAC Name4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine
SMILESCC(C)CCN1CCC(SC(C)CC2CCNCC2)C1
InChIInChI=1S/C17H34N2S/c1-14(2)6-10-19-11-7-17(13-19)20-15(3)12-16-4-8-18-9-5-16/h14-18H,4-13H2,1-3H3
InChIKeyKSVRGJVGMXBSRT-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine?
The IUPAC name of 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine (CID 146600177) is 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine.
What is the SMILES notation for 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine?
The canonical SMILES for 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine is CC(C)CCN1CCC(SC(C)CC2CCNCC2)C1.
What is the InChIKey of 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine?
The InChIKey is KSVRGJVGMXBSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2S/c1-14(2)6-10-19-11-7-17(13-19)20-15(3)12-16-4-8-18-9-5-16/h14-18H,4-13H2,1-3H3.
What are the key properties of 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine?
4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine has a molecular weight of 298.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-methylbutyl)pyrrolidin-3-yl]sulfanylpropyl]piperidine is sourced from PubChem (CID 146600177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).