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

C13H18N2O2S — CID 82545236

IUPAC[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccccc2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S/c14-7-13-12-4-2-1-3-10(12)8-15(13)11-5-6-18(16,17)9-11/h1-4,11,13H,5-9,14H2
InChIKeyRFEABXFGHFPFKV-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.69
Rot. Bonds2

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

[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545236) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545236
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2ccccc2CN1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O2S/c14-7-13-12-4-2-1-3-10(12)8-15(13)11-5-6-18(16,17)9-11/h1-4,11,13H,5-9,14H2
InChIKeyRFEABXFGHFPFKV-UHFFFAOYSA-N
XLogP0.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
CID 2896541
trans-3,4-Dibenzylaminothiolane 1,1-dioxide
CID 392713
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
N-butyl-1-(5-fluoro-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156779
1-(5-fluoro-2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156780
N-cyclopentyl-1-(5-fluoro-2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60160208
(4aR*,7aS*)-1-benzyl-4-(pyrrolidin-1-ylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72938641
(3R,4S)-3-N,4-N-dibenzyl-1,1-dioxothiolane-3,4-diamine
CID 392714
1-(2,3-dihydro-1H-isoindol-1-yl)-N-(2-methylpropyl)methanesulfonamide
CID 60156774
N-butyl-1-(2,3-dihydro-1H-isoindol-1-yl)methanesulfonamide
CID 60156775
1-(2,3-dihydro-1H-isoindol-1-yl)-N-octylmethanesulfonamide
CID 60156776
1-(2,3-dihydro-1H-isoindol-1-yl)-N-(2-phenylethyl)methanesulfonamide
CID 60156778

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82545236) is [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2ccccc2CN1C1CCS(=O)(=O)C1.
What is the InChIKey of [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is RFEABXFGHFPFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c14-7-13-12-4-2-1-3-10(12)8-15(13)11-5-6-18(16,17)9-11/h1-4,11,13H,5-9,14H2.
What are the key properties of [2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine?
[2-(1,1-dioxothiolan-3-yl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 266.37 g/mol, XLogP of 0.69, 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)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).