2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline

C12H17NO3S2 — CID 107747565

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline
SMILESCC1OCCC1Sc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H17NO3S2/c1-8-9(6-7-16-8)17-10-4-3-5-11(12(10)13)18(2,14)15/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyYZAMHVIQAYDECC-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.94
Rot. Bonds3

About 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline

2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline (PubChem CID 107747565) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline
PubChem CID107747565
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline
SMILESCC1OCCC1Sc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C12H17NO3S2/c1-8-9(6-7-16-8)17-10-4-3-5-11(12(10)13)18(2,14)15/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeyYZAMHVIQAYDECC-UHFFFAOYSA-N
XLogP1.94
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline (CID 107747565) is 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline is CC1OCCC1Sc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline?
The InChIKey is YZAMHVIQAYDECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8-9(6-7-16-8)17-10-4-3-5-11(12(10)13)18(2,14)15/h3-5,8-9H,6-7,13H2,1-2H3.
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline?
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline has a molecular weight of 287.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfonylaniline is sourced from PubChem (CID 107747565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).