4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline

C11H15NO2S2 — CID 43638575

IUPAC4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
SMILESCc1cc(N)ccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO2S2/c1-8-6-9(12)2-3-11(8)15-10-4-5-16(13,14)7-10/h2-3,6,10H,4-5,7,12H2,1H3
InChIKeyZEMLQOFBEYNVIV-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.86
Rot. Bonds2

About 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline

4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline (PubChem CID 43638575) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
PubChem CID43638575
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
SMILESCc1cc(N)ccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO2S2/c1-8-6-9(12)2-3-11(8)15-10-4-5-16(13,14)7-10/h2-3,6,10H,4-5,7,12H2,1H3
InChIKeyZEMLQOFBEYNVIV-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.86
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-(Ethylsulfonyl)benzenamine
CID 22795
4-Methanesulfonyl-3-methylaniline
CID 825918
5,5-Dioxo-2-aminodibenzothiophene
CID 14918529
4-((4-Methylphenyl)sulfonyl)aniline
CID 363136
6-Amino-2,3-dihydro-1lambda6-benzothiophene-1,1-dione
CID 12285325
4-(Ethanesulfonyl)aniline hydrochloride
CID 16196295
6-Amino-1,1-dioxobenzo(b)thiophene
CID 2779855
N-(3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 765841
N-(3-methylphenyl)thiophene-2-sulfonamide
CID 738616
4-(4-Aminophenyl)sulfonyl-3-methyl-aniline
CID 458881
5-Aminotoluene-2-sulphonic acid
CID 67248
5-Aminotoluene-2-sulphonamide
CID 3023605

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline (CID 43638575) is 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline is Cc1cc(N)ccc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline?
The InChIKey is ZEMLQOFBEYNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-8-6-9(12)2-3-11(8)15-10-4-5-16(13,14)7-10/h2-3,6,10H,4-5,7,12H2,1H3.
What are the key properties of 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline?
4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline has a molecular weight of 257.38 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline is sourced from PubChem (CID 43638575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).