3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline

C16H17NS2 — CID 79221647

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
SMILESCc1c(N)cccc1SCC1CSc2ccccc21
InChIInChI=1S/C16H17NS2/c1-11-14(17)6-4-8-15(11)18-9-12-10-19-16-7-3-2-5-13(12)16/h2-8,12H,9-10,17H2,1H3
InChIKeyHZRJUCPVDPFKNV-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.56
Rot. Bonds3

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline

3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline (PubChem CID 79221647) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
PubChem CID79221647
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
SMILESCc1c(N)cccc1SCC1CSc2ccccc21
InChIInChI=1S/C16H17NS2/c1-11-14(17)6-4-8-15(11)18-9-12-10-19-16-7-3-2-5-13(12)16/h2-8,12H,9-10,17H2,1H3
InChIKeyHZRJUCPVDPFKNV-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
CID 79220881
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325639
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-4-methylpyrimidine
CID 79326437
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)ethanamine
CID 79221485
2-[3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 79220798
2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 79220802
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
CID 79226538
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanylmethyl)furan
CID 79326319
3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline
CID 79144478
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1H-imidazole
CID 107781410
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 114189309

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline (CID 79221647) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline is Cc1c(N)cccc1SCC1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline?
The InChIKey is HZRJUCPVDPFKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-11-14(17)6-4-8-15(11)18-9-12-10-19-16-7-3-2-5-13(12)16/h2-8,12H,9-10,17H2,1H3.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline?
3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline has a molecular weight of 287.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline is sourced from PubChem (CID 79221647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).