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

C14H13NO2S2 — CID 43638510

IUPAC4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline
SMILESNc1ccc(SC2CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H13NO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9,15H2
InChIKeyMFYYBFKLHRCRCS-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.89
Rot. Bonds2

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

4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline (PubChem CID 43638510) has the molecular formula C14H13NO2S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline
PubChem CID43638510
Molecular FormulaC14H13NO2S2
Molecular Weight291.40 g/mol
Exact Mass291.04
IUPAC Name4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline
SMILESNc1ccc(SC2CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H13NO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9,15H2
InChIKeyMFYYBFKLHRCRCS-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.89
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

(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
(3S)-3-(4-chlorophenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934120
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methylaniline
CID 43638584
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-3-methoxyaniline
CID 79836522
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]pyridin-3-amine
CID 43638522
3-(2,5-dimethylphenyl)sulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 46912205
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
CID 81223594
(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 94848528
6-pentoxy-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092366
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092328
1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carbaldehyde
CID 117199416
2-[1-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441298

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline (CID 43638510) is 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline is Nc1ccc(SC2CS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline?
The InChIKey is MFYYBFKLHRCRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S2/c15-10-5-7-11(8-6-10)18-13-9-19(16,17)14-4-2-1-3-12(13)14/h1-8,13H,9,15H2.
What are the key properties of 4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline?
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]aniline has a molecular weight of 291.40 g/mol, XLogP of 2.89, 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]aniline is sourced from PubChem (CID 43638510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).