2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine

C15H23NS2 — CID 79326328

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCC1CSc2ccccc21
InChIInChI=1S/C15H23NS2/c1-3-16(4-2)9-10-17-11-13-12-18-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyDWSYIXXQGIZBNM-UHFFFAOYSA-N
MW281.49 g/mol
LogP3.95
Rot. Bonds7

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine (PubChem CID 79326328) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
PubChem CID79326328
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSCC1CSc2ccccc21
InChIInChI=1S/C15H23NS2/c1-3-16(4-2)9-10-17-11-13-12-18-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyDWSYIXXQGIZBNM-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)ethanamine
CID 79221485
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79716245
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(furan-2-ylmethyl)ethanamine
CID 79315304
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanylmethyl)furan
CID 79326319
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
CID 79220881
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-methylaniline
CID 79318520
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
CID 79315604
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
CID 79326437
N-butyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopropanamine
CID 79315230

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine (CID 79326328) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine is CCN(CC)CCSCC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine?
The InChIKey is DWSYIXXQGIZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-3-16(4-2)9-10-17-11-13-12-18-15-8-6-5-7-14(13)15/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine has a molecular weight of 281.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine is sourced from PubChem (CID 79326328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).