2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine

C12H17NS2 — CID 79220881

IUPAC2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
SMILESCC(CN)SCC1CSc2ccccc21
InChIInChI=1S/C12H17NS2/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8,13H2,1H3
InChIKeyZKLVNENCAOGMGQ-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.96
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine (PubChem CID 79220881) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
PubChem CID79220881
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
SMILESCC(CN)SCC1CSc2ccccc21
InChIInChI=1S/C12H17NS2/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8,13H2,1H3
InChIKeyZKLVNENCAOGMGQ-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)propan-2-amine
CID 79212606
3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
CID 79221647
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 79215623
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
CID 79326328
5-(2,3-dihydro-1-benzothiophen-3-yl)pentan-2-ol
CID 79225995
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanamine
CID 79223193

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine (CID 79220881) is 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine is CC(CN)SCC1CSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine?
The InChIKey is ZKLVNENCAOGMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-9(6-13)14-7-10-8-15-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8,13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine?
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine has a molecular weight of 239.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 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)propan-1-amine is sourced from PubChem (CID 79220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).