2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline

C17H19NOS2 — CID 79511747

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H19NOS2/c1-2-19-13-7-8-15(18)17(10-13)20-11-14-9-12-5-3-4-6-16(12)21-14/h3-8,10,14H,2,9,11,18H2,1H3
InChIKeyPRFZALOBWNASGD-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.48
Rot. Bonds5

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline

2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline (PubChem CID 79511747) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline
PubChem CID79511747
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H19NOS2/c1-2-19-13-7-8-15(18)17(10-13)20-11-14-9-12-5-3-4-6-16(12)21-14/h3-8,10,14H,2,9,11,18H2,1H3
InChIKeyPRFZALOBWNASGD-UHFFFAOYSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-6-methylaniline
CID 79222595
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
CID 107530273
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethoxyaniline
CID 79222550
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
CID 79326097
5-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603619
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
1-(2,3-dihydro-1-benzothiophen-2-yl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 105173320
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
CID 79526633

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline (CID 79511747) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline is CCOc1ccc(N)c(SCC2Cc3ccccc3S2)c1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline?
The InChIKey is PRFZALOBWNASGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-2-19-13-7-8-15(18)17(10-13)20-11-14-9-12-5-3-4-6-16(12)21-14/h3-8,10,14H,2,9,11,18H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline has a molecular weight of 317.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-4-ethoxyaniline is sourced from PubChem (CID 79511747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).