2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

C17H25NO2S — CID 115865007

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)CCC2)C1CCCCS1(=O)=O
InChIInChI=1S/C17H25NO2S/c1-18-16(17-7-2-3-10-21(17,19)20)12-13-8-9-14-5-4-6-15(14)11-13/h8-9,11,16-18H,2-7,10,12H2,1H3
InChIKeyYMRCEMQRWPMDRC-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.27
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine

2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (PubChem CID 115865007) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
PubChem CID115865007
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)CCC2)C1CCCCS1(=O)=O
InChIInChI=1S/C17H25NO2S/c1-18-16(17-7-2-3-10-21(17,19)20)12-13-8-9-14-5-4-6-15(14)11-13/h8-9,11,16-18H,2-7,10,12H2,1H3
InChIKeyYMRCEMQRWPMDRC-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 104519891
[2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)ethyl]hydrazine
CID 105283336
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025549
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
2-(1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115823929
1-(1,1-dioxothian-2-yl)-2-ethoxy-N-methylethanamine
CID 105008079
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
CID 114977650
3-(2,3-dihydro-1H-inden-5-yl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 115865082
1-cyclopropyl-3-(2,3-dihydro-1H-inden-5-yl)-1-methoxy-N-methylpropan-2-amine
CID 116722108
N-[2-(2,3-dihydro-1H-inden-5-yl)-1-(oxolan-2-yl)ethyl]propan-1-amine
CID 65328765
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine (CID 115865007) is 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine is CNC(Cc1ccc2c(c1)CCC2)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
The InChIKey is YMRCEMQRWPMDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-18-16(17-7-2-3-10-21(17,19)20)12-13-8-9-14-5-4-6-15(14)11-13/h8-9,11,16-18H,2-7,10,12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine?
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine has a molecular weight of 307.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine is sourced from PubChem (CID 115865007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).