4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine

C18H27NS — CID 79314899

IUPAC4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
SMILESCC(C)(C)C1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C18H27NS/c1-18(2,3)15-8-10-19(11-9-15)12-14-13-20-17-7-5-4-6-16(14)17/h4-7,14-15H,8-13H2,1-3H3
InChIKeyRRTLBHHHHAFLHS-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.63
Rot. Bonds2

About 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine

4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine (PubChem CID 79314899) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
PubChem CID79314899
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
SMILESCC(C)(C)C1CCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C18H27NS/c1-18(2,3)15-8-10-19(11-9-15)12-14-13-20-17-7-5-4-6-16(14)17/h4-7,14-15H,8-13H2,1-3H3
InChIKeyRRTLBHHHHAFLHS-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine?
The IUPAC name of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine (CID 79314899) is 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine.
What is the SMILES notation for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine?
The canonical SMILES for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine is CC(C)(C)C1CCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine?
The InChIKey is RRTLBHHHHAFLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-18(2,3)15-8-10-19(11-9-15)12-14-13-20-17-7-5-4-6-16(14)17/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine?
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine has a molecular weight of 289.49 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine is sourced from PubChem (CID 79314899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).