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

C11H15NO3S — CID 61058879

IUPAC3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
SMILESCc1ccc(N)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(12)6-11(8)15-10-4-5-16(13,14)7-10/h2-3,6,10H,4-5,7,12H2,1H3
InChIKeyKOMNZQQLRNRFDS-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.14
Rot. Bonds2

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

3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline (PubChem CID 61058879) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
PubChem CID61058879
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
SMILESCc1ccc(N)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO3S/c1-8-2-3-9(12)6-11(8)15-10-4-5-16(13,14)7-10/h2-3,6,10H,4-5,7,12H2,1H3
InChIKeyKOMNZQQLRNRFDS-UHFFFAOYSA-N
XLogP1.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.14
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-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
4-methyl-3-(4-methylcyclohexyl)oxyaniline
CID 64749048
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
3-(4-ethylcyclohexyl)oxy-4-methylaniline
CID 64749047
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline (CID 61058879) is 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline is Cc1ccc(N)cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline?
The InChIKey is KOMNZQQLRNRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-2-3-9(12)6-11(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 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline?
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline has a molecular weight of 241.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline is sourced from PubChem (CID 61058879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).