N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine

C14H20N2O2S — CID 103998216

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc3c(c2)CNC3)CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S/c1-14(4-5-19(17,18)10-14)16-7-11-2-3-12-8-15-9-13(12)6-11/h2-3,6,15-16H,4-5,7-10H2,1H3
InChIKeyDOCZETPKDZIRRW-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.96
Rot. Bonds3

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 103998216) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID103998216
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc3c(c2)CNC3)CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S/c1-14(4-5-19(17,18)10-14)16-7-11-2-3-12-8-15-9-13(12)6-11/h2-3,6,15-16H,4-5,7-10H2,1H3
InChIKeyDOCZETPKDZIRRW-UHFFFAOYSA-N
XLogP0.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (CID 103998216) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2ccc3c(c2)CNC3)CCS(=O)(=O)C1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is DOCZETPKDZIRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(4-5-19(17,18)10-14)16-7-11-2-3-12-8-15-9-13(12)6-11/h2-3,6,15-16H,4-5,7-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 280.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 103998216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).