1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

C18H25NOS2 — CID 56908476

IUPAC1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESOC1Cc2ccccc2C12CCN(C1CSCCSC1)CC2
InChIInChI=1S/C18H25NOS2/c20-17-11-14-3-1-2-4-16(14)18(17)5-7-19(8-6-18)15-12-21-9-10-22-13-15/h1-4,15,17,20H,5-13H2
InChIKeyPKGUCHNQSKEKPR-UHFFFAOYSA-N
MW335.54 g/mol
LogP2.79
Rot. Bonds1

About 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (PubChem CID 56908476) has the molecular formula C18H25NOS2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.

Molecular Properties

Compound Name1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
PubChem CID56908476
Molecular FormulaC18H25NOS2
Molecular Weight335.54 g/mol
Exact Mass335.14
IUPAC Name1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESOC1Cc2ccccc2C12CCN(C1CSCCSC1)CC2
InChIInChI=1S/C18H25NOS2/c20-17-11-14-3-1-2-4-16(14)18(17)5-7-19(8-6-18)15-12-21-9-10-22-13-15/h1-4,15,17,20H,5-13H2
InChIKeyPKGUCHNQSKEKPR-UHFFFAOYSA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol 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'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The IUPAC name of 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (CID 56908476) is 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.
What is the SMILES notation for 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The canonical SMILES for 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is OC1Cc2ccccc2C12CCN(C1CSCCSC1)CC2.
What is the InChIKey of 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The InChIKey is PKGUCHNQSKEKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS2/c20-17-11-14-3-1-2-4-16(14)18(17)5-7-19(8-6-18)15-12-21-9-10-22-13-15/h1-4,15,17,20H,5-13H2.
What are the key properties of 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol has a molecular weight of 335.54 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4-dithiepan-6-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is sourced from PubChem (CID 56908476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).