1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone

C16H20N2OS — CID 660199

IUPAC1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone
SMILESCc1ccc2c(C(=O)CN3CCSCC3)c(C)[nH]c2c1
InChIInChI=1S/C16H20N2OS/c1-11-3-4-13-14(9-11)17-12(2)16(13)15(19)10-18-5-7-20-8-6-18/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyGRTSWBRQHLGXCI-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.02
Rot. Bonds3

About 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone

1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone (PubChem CID 660199) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone
PubChem CID660199
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone
SMILESCc1ccc2c(C(=O)CN3CCSCC3)c(C)[nH]c2c1
InChIInChI=1S/C16H20N2OS/c1-11-3-4-13-14(9-11)17-12(2)16(13)15(19)10-18-5-7-20-8-6-18/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyGRTSWBRQHLGXCI-UHFFFAOYSA-N
XLogP3.02
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone (CID 660199) is 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone is Cc1ccc2c(C(=O)CN3CCSCC3)c(C)[nH]c2c1.
What is the InChIKey of 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone?
The InChIKey is GRTSWBRQHLGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-3-4-13-14(9-11)17-12(2)16(13)15(19)10-18-5-7-20-8-6-18/h3-4,9,17H,5-8,10H2,1-2H3.
What are the key properties of 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone?
1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone has a molecular weight of 288.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1H-indol-3-yl)-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 660199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).