2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone

C19H30OS — CID 80588718

IUPAC2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C1CCCCS1)(C3)C2
InChIInChI=1S/C19H30OS/c1-17-7-14-8-18(2,11-17)13-19(9-14,12-17)10-15(20)16-5-3-4-6-21-16/h14,16H,3-13H2,1-2H3
InChIKeyHGYGHGNGOZJQKR-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.23
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone

2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone (PubChem CID 80588718) has the molecular formula C19H30OS and a molecular weight of 306.52 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone
PubChem CID80588718
Molecular FormulaC19H30OS
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone
SMILESCC12CC3CC(C)(C1)CC(CC(=O)C1CCCCS1)(C3)C2
InChIInChI=1S/C19H30OS/c1-17-7-14-8-18(2,11-17)13-19(9-14,12-17)10-15(20)16-5-3-4-6-21-16/h14,16H,3-13H2,1-2H3
InChIKeyHGYGHGNGOZJQKR-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone 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 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone (CID 80588718) is 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone is CC12CC3CC(C)(C1)CC(CC(=O)C1CCCCS1)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone?
The InChIKey is HGYGHGNGOZJQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-17-7-14-8-18(2,11-17)13-19(9-14,12-17)10-15(20)16-5-3-4-6-21-16/h14,16H,3-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone?
2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone has a molecular weight of 306.52 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80588718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).