1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one

C13H17NOS — CID 80586096

IUPAC1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CC1CCCS1
InChIInChI=1S/C13H17NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10H,1-5,8-9H2
InChIKeyKRMUKWJYIUXMRN-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.90
Rot. Bonds2

About 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one

1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one (PubChem CID 80586096) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
PubChem CID80586096
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
SMILESO=C1CCCc2c1ccn2CC1CCCS1
InChIInChI=1S/C13H17NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10H,1-5,8-9H2
InChIKeyKRMUKWJYIUXMRN-UHFFFAOYSA-N
XLogP2.90
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one 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 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one (CID 80586096) is 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one is O=C1CCCc2c1ccn2CC1CCCS1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one?
The InChIKey is KRMUKWJYIUXMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13-5-1-4-12-11(13)6-7-14(12)9-10-3-2-8-16-10/h6-7,10H,1-5,8-9H2.
What are the key properties of 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one?
1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one has a molecular weight of 235.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 80586096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).