4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen

C14H21NOS — CID 169244464

IUPAC4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen
SMILESCC1CNc2ccc(C3CCS(=O)CC3)cc21.[H][H]
InChIInChI=1S/C14H19NOS.H2/c1-10-9-15-14-3-2-12(8-13(10)14)11-4-6-17(16)7-5-11;/h2-3,8,10-11,15H,4-7,9H2,1H3;1H
InChIKeyQXOXGXUUBWZGRL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.09
Rot. Bonds1

About 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen

4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen (PubChem CID 169244464) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen.

Molecular Properties

Compound Name4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen
PubChem CID169244464
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen
SMILESCC1CNc2ccc(C3CCS(=O)CC3)cc21.[H][H]
InChIInChI=1S/C14H19NOS.H2/c1-10-9-15-14-3-2-12(8-13(10)14)11-4-6-17(16)7-5-11;/h2-3,8,10-11,15H,4-7,9H2,1H3;1H
InChIKeyQXOXGXUUBWZGRL-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen?
The IUPAC name of 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen (CID 169244464) is 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen.
What is the SMILES notation for 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen?
The canonical SMILES for 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen is CC1CNc2ccc(C3CCS(=O)CC3)cc21.[H][H].
What is the InChIKey of 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen?
The InChIKey is QXOXGXUUBWZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS.H2/c1-10-9-15-14-3-2-12(8-13(10)14)11-4-6-17(16)7-5-11;/h2-3,8,10-11,15H,4-7,9H2,1H3;1H.
What are the key properties of 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen?
4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen has a molecular weight of 251.39 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,3-dihydro-1H-indol-5-yl)thiane 1-oxide;molecular hydrogen is sourced from PubChem (CID 169244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).