2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline

C16H17NS2 — CID 79222595

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SCC2Cc3ccccc3S2)c1N
InChIInChI=1S/C16H17NS2/c1-11-5-4-8-15(16(11)17)18-10-13-9-12-6-2-3-7-14(12)19-13/h2-8,13H,9-10,17H2,1H3
InChIKeyUUJFNKZQJRSYHE-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.39
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline

2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline (PubChem CID 79222595) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline
PubChem CID79222595
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SCC2Cc3ccccc3S2)c1N
InChIInChI=1S/C16H17NS2/c1-11-5-4-8-15(16(11)17)18-10-13-9-12-6-2-3-7-14(12)19-13/h2-8,13H,9-10,17H2,1H3
InChIKeyUUJFNKZQJRSYHE-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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-2-ylmethylsulfanyl)-4-ethoxyaniline
CID 79511747
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
CID 79326097
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,3-thiazole
CID 79325640
2-(cyclobutylmethylsulfanyl)-6-methylaniline
CID 79146458
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 79205934
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,3-oxazole
CID 106924341
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603619
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 79325980
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline (CID 79222595) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline is Cc1cccc(SCC2Cc3ccccc3S2)c1N.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline?
The InChIKey is UUJFNKZQJRSYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-11-5-4-8-15(16(11)17)18-10-13-9-12-6-2-3-7-14(12)19-13/h2-8,13H,9-10,17H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline has a molecular weight of 287.45 g/mol, XLogP of 4.39, 3 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-2-ylmethylsulfanyl)-6-methylaniline is sourced from PubChem (CID 79222595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).