2-[(1,1-dioxothietan-3-yl)methoxy]aniline

C10H13NO3S — CID 84691273

IUPAC2-[(1,1-dioxothietan-3-yl)methoxy]aniline
SMILESNc1ccccc1OCC1CS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c11-9-3-1-2-4-10(9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyOJAZSVAMEMKFQO-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.69
Rot. Bonds3

About 2-[(1,1-dioxothietan-3-yl)methoxy]aniline

2-[(1,1-dioxothietan-3-yl)methoxy]aniline (PubChem CID 84691273) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothietan-3-yl)methoxy]aniline.

Molecular Properties

Compound Name2-[(1,1-dioxothietan-3-yl)methoxy]aniline
PubChem CID84691273
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-[(1,1-dioxothietan-3-yl)methoxy]aniline
SMILESNc1ccccc1OCC1CS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c11-9-3-1-2-4-10(9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2
InChIKeyOJAZSVAMEMKFQO-UHFFFAOYSA-N
XLogP0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.69
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-[2-(cyclopropylmethoxy)ethoxy]aniline
CID 43366102
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
CID 43581114
2-[[(1S,2R)-2-phenylcyclopropyl]methoxy]aniline
CID 97035020
N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 64913579
2-ethoxyaniline;molecular hydrogen
CID 144877970
2-ethoxyaniline;propan-2-one
CID 517004
cyclohexylmethyl 2-(2-aminophenoxy)acetate
CID 61321591
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
(2-aminophenoxy)methanol
CID 22976615
cyclopropylmethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106930461
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
2-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 115335954

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The IUPAC name of 2-[(1,1-dioxothietan-3-yl)methoxy]aniline (CID 84691273) is 2-[(1,1-dioxothietan-3-yl)methoxy]aniline.
What is the SMILES notation for 2-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The canonical SMILES for 2-[(1,1-dioxothietan-3-yl)methoxy]aniline is Nc1ccccc1OCC1CS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothietan-3-yl)methoxy]aniline?
The InChIKey is OJAZSVAMEMKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-9-3-1-2-4-10(9)14-5-8-6-15(12,13)7-8/h1-4,8H,5-7,11H2.
What are the key properties of 2-[(1,1-dioxothietan-3-yl)methoxy]aniline?
2-[(1,1-dioxothietan-3-yl)methoxy]aniline has a molecular weight of 227.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothietan-3-yl)methoxy]aniline is sourced from PubChem (CID 84691273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).