1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine

C17H19NS — CID 10659615

IUPAC1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine
SMILESc1ccc2c(c1)CCc1c-2csc1N1CCCCC1
InChIInChI=1S/C17H19NS/c1-4-10-18(11-5-1)17-15-9-8-13-6-2-3-7-14(13)16(15)12-19-17/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyCEXADYDBZAOSCZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.50
Rot. Bonds1

About 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine

1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine (PubChem CID 10659615) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine.

Molecular Properties

Compound Name1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine
PubChem CID10659615
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine
SMILESc1ccc2c(c1)CCc1c-2csc1N1CCCCC1
InChIInChI=1S/C17H19NS/c1-4-10-18(11-5-1)17-15-9-8-13-6-2-3-7-14(13)16(15)12-19-17/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyCEXADYDBZAOSCZ-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine?
The IUPAC name of 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine (CID 10659615) is 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine.
What is the SMILES notation for 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine?
The canonical SMILES for 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine is c1ccc2c(c1)CCc1c-2csc1N1CCCCC1.
What is the InChIKey of 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine?
The InChIKey is CEXADYDBZAOSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-4-10-18(11-5-1)17-15-9-8-13-6-2-3-7-14(13)16(15)12-19-17/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine?
1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine has a molecular weight of 269.41 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydrobenzo[e][2]benzothiol-3-yl)piperidine is sourced from PubChem (CID 10659615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).