2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine

C13H19NO2S2 — CID 79956934

IUPAC2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine
SMILESCC1SCCCC1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO2S2/c1-10-11(7-5-9-17-10)14-12-6-3-4-8-13(12)18(2,15)16/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3
InChIKeyUQLHJTDEKZTBAN-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.79
Rot. Bonds3

About 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine

2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine (PubChem CID 79956934) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine
PubChem CID79956934
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine
SMILESCC1SCCCC1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO2S2/c1-10-11(7-5-9-17-10)14-12-6-3-4-8-13(12)18(2,15)16/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3
InChIKeyUQLHJTDEKZTBAN-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine?
The IUPAC name of 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine (CID 79956934) is 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine.
What is the SMILES notation for 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine?
The canonical SMILES for 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine is CC1SCCCC1Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine?
The InChIKey is UQLHJTDEKZTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-10-11(7-5-9-17-10)14-12-6-3-4-8-13(12)18(2,15)16/h3-4,6,8,10-11,14H,5,7,9H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine?
2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine has a molecular weight of 285.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfonylphenyl)thian-3-amine is sourced from PubChem (CID 79956934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).