2-(1,1-dioxothian-4-yl)aniline

C11H15NO2S — CID 105483189

IUPAC2-(1,1-dioxothian-4-yl)aniline
SMILESNc1ccccc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO2S/c12-11-4-2-1-3-10(11)9-5-7-15(13,14)8-6-9/h1-4,9H,5-8,12H2
InChIKeyXTCQMXVNLUHGJR-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.56
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)aniline

2-(1,1-dioxothian-4-yl)aniline (PubChem CID 105483189) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)aniline.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)aniline
PubChem CID105483189
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(1,1-dioxothian-4-yl)aniline
SMILESNc1ccccc1C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15NO2S/c12-11-4-2-1-3-10(11)9-5-7-15(13,14)8-6-9/h1-4,9H,5-8,12H2
InChIKeyXTCQMXVNLUHGJR-UHFFFAOYSA-N
XLogP1.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.56
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-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63903667
aniline;thiirane 1,1-dioxide
CID 88604056
2-pyrrolidin-3-ylaniline;dihydrochloride
CID 139593328
2-(3,3,4,4-tetramethylcyclopentyl)aniline
CID 23142752
(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 79977858
2-(3-methylcyclohexyl)aniline
CID 15340119
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 582301
2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 61367424
4-(1,1-dioxothiolan-3-yl)-3-fluorobenzene-1,2-diamine
CID 175294684
(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,8-diamine
CID 131037945
2-[4-(2-aminophenyl)-1-phenylcyclohexyl]phenol
CID 67630948
2-[(1S)-3,3-dimethylcyclohexyl]aniline
CID 125450095

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)aniline?
The IUPAC name of 2-(1,1-dioxothian-4-yl)aniline (CID 105483189) is 2-(1,1-dioxothian-4-yl)aniline.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)aniline?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)aniline is Nc1ccccc1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)aniline?
The InChIKey is XTCQMXVNLUHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c12-11-4-2-1-3-10(11)9-5-7-15(13,14)8-6-9/h1-4,9H,5-8,12H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)aniline?
2-(1,1-dioxothian-4-yl)aniline has a molecular weight of 225.31 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)aniline is sourced from PubChem (CID 105483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).