1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane

C16H23NS — CID 79319950

IUPAC1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
SMILESc1ccc2c(c1)CC(CN1CCCCCCC1)S2
InChIInChI=1S/C16H23NS/c1-2-6-10-17(11-7-3-1)13-15-12-14-8-4-5-9-16(14)18-15/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyMFBKEJLUTXKUPD-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.97
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane

1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane (PubChem CID 79319950) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
PubChem CID79319950
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
SMILESc1ccc2c(c1)CC(CN1CCCCCCC1)S2
InChIInChI=1S/C16H23NS/c1-2-6-10-17(11-7-3-1)13-15-12-14-8-4-5-9-16(14)18-15/h4-5,8-9,15H,1-3,6-7,10-13H2
InChIKeyMFBKEJLUTXKUPD-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane (CID 79319950) is 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane is c1ccc2c(c1)CC(CN1CCCCCCC1)S2.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane?
The InChIKey is MFBKEJLUTXKUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-2-6-10-17(11-7-3-1)13-15-12-14-8-4-5-9-16(14)18-15/h4-5,8-9,15H,1-3,6-7,10-13H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane?
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane has a molecular weight of 261.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane is sourced from PubChem (CID 79319950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).