3-(2-methylphenyl)-1,1-dioxothian-4-amine

C12H17NO2S — CID 84799838

IUPAC3-(2-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1ccccc1C1CS(=O)(=O)CCC1N
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-10(9)11-8-16(14,15)7-6-12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeyQORWNEKQVACBFG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.22
Rot. Bonds1

About 3-(2-methylphenyl)-1,1-dioxothian-4-amine

3-(2-methylphenyl)-1,1-dioxothian-4-amine (PubChem CID 84799838) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name3-(2-methylphenyl)-1,1-dioxothian-4-amine
PubChem CID84799838
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(2-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1ccccc1C1CS(=O)(=O)CCC1N
InChIInChI=1S/C12H17NO2S/c1-9-4-2-3-5-10(9)11-8-16(14,15)7-6-12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeyQORWNEKQVACBFG-UHFFFAOYSA-N
XLogP1.22
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84799841
4-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 84806276
4-methyl-3-(2-methylphenyl)cyclohexan-1-amine
CID 165497411
2-(2-methylphenyl)-4-propan-2-ylcyclohexan-1-amine
CID 81013335
(3R)-3-(2-methylphenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine
CID 886630
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
CID 82545681
(3S,4R)-1,1-dioxothiane-3,4-diamine
CID 124661417
4-(2-methylphenyl)-1-propan-2-ylpiperidin-3-amine
CID 83539442
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
(4R)-8-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 93344706
3-methylthiolane 1,1-dioxide;toluene
CID 70637540
[1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)propan-2-yl]hydrazine
CID 105285193

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of 3-(2-methylphenyl)-1,1-dioxothian-4-amine (CID 84799838) is 3-(2-methylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for 3-(2-methylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for 3-(2-methylphenyl)-1,1-dioxothian-4-amine is Cc1ccccc1C1CS(=O)(=O)CCC1N.
What is the InChIKey of 3-(2-methylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is QORWNEKQVACBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-2-3-5-10(9)11-8-16(14,15)7-6-12(11)13/h2-5,11-12H,6-8,13H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1,1-dioxothian-4-amine?
3-(2-methylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 239.34 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 84799838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).