1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine

C12H18N2O2S — CID 104520115

IUPAC1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
SMILESNC(Cc1ccncc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H18N2O2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9,13H2
InChIKeyPOVHQPUQOUYMIF-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.92
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine

1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine (PubChem CID 104520115) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
PubChem CID104520115
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
SMILESNC(Cc1ccncc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H18N2O2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9,13H2
InChIKeyPOVHQPUQOUYMIF-UHFFFAOYSA-N
XLogP0.92
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide
CID 104522965
2-(5-chlorothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115841541
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
2-(1,3-benzoxazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104520107
2-(1,3-benzothiazol-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104520109
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641
[2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)ethyl]hydrazine
CID 105283336
2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
CID 113422574
2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
1-cyclohexyl-2-pyridin-4-ylethanol
CID 62552593
(2,6-difluorophenyl)-(1,1-dioxothian-2-yl)methanamine
CID 115859778
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine (CID 104520115) is 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine is NC(Cc1ccncc1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine?
The InChIKey is POVHQPUQOUYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9,13H2.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine?
1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine has a molecular weight of 254.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine is sourced from PubChem (CID 104520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).