2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine

C14H20N2O2S — CID 114522543

IUPAC2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C14H20N2O2S/c15-14-3-1-2-11-4-7-16(10-13(11)14)12-5-8-19(17,18)9-6-12/h1-3,12H,4-10,15H2
InChIKeyKYRWVJRQMXCBAO-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.20
Rot. Bonds1

About 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522543) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522543
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(C1CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C14H20N2O2S/c15-14-3-1-2-11-4-7-16(10-13(11)14)12-5-8-19(17,18)9-6-12/h1-3,12H,4-10,15H2
InChIKeyKYRWVJRQMXCBAO-UHFFFAOYSA-N
XLogP1.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522338
2-(1-ethylazepan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522276
2-[3-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522616
2-(6-oxaspiro[4.5]decan-9-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524173
3-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-methylpyrrolidin-2-one
CID 114523980
2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522652
2-[3-(2-methylpropyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 107429453
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522103
2-(2-propan-2-yloxan-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522189
2-(2-methylthian-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522069
2-(2,3-dihydro-1H-inden-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017555
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522543) is 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(C1CCS(=O)(=O)CC1)CC2.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is KYRWVJRQMXCBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-14-3-1-2-11-4-7-16(10-13(11)14)12-5-8-19(17,18)9-6-12/h1-3,12H,4-10,15H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 280.39 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).