[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

C14H20N2O2S — CID 82545681

IUPAC[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1cccc2c1CN(C1CCS(=O)(=O)C1)C2CN
InChIInChI=1S/C14H20N2O2S/c1-10-3-2-4-12-13(10)8-16(14(12)7-15)11-5-6-19(17,18)9-11/h2-4,11,14H,5-9,15H2,1H3
InChIKeyQZYZELORDKFESJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.00
Rot. Bonds2

About [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545681) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545681
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1cccc2c1CN(C1CCS(=O)(=O)C1)C2CN
InChIInChI=1S/C14H20N2O2S/c1-10-3-2-4-12-13(10)8-16(14(12)7-15)11-5-6-19(17,18)9-11/h2-4,11,14H,5-9,15H2,1H3
InChIKeyQZYZELORDKFESJ-UHFFFAOYSA-N
XLogP1.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545236
(4-chloro-2-cyclopropyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545204
(4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545739
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
CID 115552160
4-[1-(aminomethyl)-4-methyl-1,3-dihydroisoindol-2-yl]phenol
CID 82545707
(2-cyclohexyl-1,3-dihydrobenzo[e]isoindol-3-yl)methanamine
CID 82544746
1-[1-(aminomethyl)-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82545732
3-(2-methylphenyl)-1,1-dioxothian-4-amine
CID 84799838
(4-methyl-2-pyridin-3-yl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545722
[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
CID 82545690
[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84799841
[1-(1,1-dioxothiolan-3-yl)-4-methylpiperazin-2-yl]methanamine
CID 80504636

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (CID 82545681) is [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is Cc1cccc2c1CN(C1CCS(=O)(=O)C1)C2CN.
What is the InChIKey of [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is QZYZELORDKFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-3-2-4-12-13(10)8-16(14(12)7-15)11-5-6-19(17,18)9-11/h2-4,11,14H,5-9,15H2,1H3.
What are the key properties of [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 280.39 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).