4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline

C15H15NO2S2 — CID 43638584

IUPAC4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15NO2S2/c1-10-8-11(16)6-7-13(10)19-14-9-20(17,18)15-5-3-2-4-12(14)15/h2-8,14H,9,16H2,1H3
InChIKeyAONOKVSZDRKCLI-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.20
Rot. Bonds2

About 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline (PubChem CID 43638584) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
PubChem CID43638584
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
SMILESCc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H15NO2S2/c1-10-8-11(16)6-7-13(10)19-14-9-20(17,18)15-5-3-2-4-12(14)15/h2-8,14H,9,16H2,1H3
InChIKeyAONOKVSZDRKCLI-UHFFFAOYSA-N
XLogP3.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.20
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

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
CID 79836522
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 46912205
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline
CID 43638510
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
CID 43638575
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934120
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
CID 81223594
3-(4-amino-2-methylphenyl)sulfanyl-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43638585
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
(3S,4R,5R)-3,4,5-trimethyl-2,3,4,5-tetrahydro-1λ6-benzothiepine 1,1-dioxide
CID 59108983
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199419

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline (CID 43638584) is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline is Cc1cc(N)ccc1SC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline?
The InChIKey is AONOKVSZDRKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-10-8-11(16)6-7-13(10)19-14-9-20(17,18)15-5-3-2-4-12(14)15/h2-8,14H,9,16H2,1H3.
What are the key properties of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline?
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline has a molecular weight of 305.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline is sourced from PubChem (CID 43638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).