2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

C17H28O2S — CID 166518624

IUPAC2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCC(C)C(C)CC1=C(O)CC(C2CCCSC2)CC1=O
InChIInChI=1S/C17H28O2S/c1-11(2)12(3)7-15-16(18)8-14(9-17(15)19)13-5-4-6-20-10-13/h11-14,18H,4-10H2,1-3H3
InChIKeyURNYJKHPROOGDR-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.60
Rot. Bonds4

About 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (PubChem CID 166518624) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
PubChem CID166518624
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
SMILESCC(C)C(C)CC1=C(O)CC(C2CCCSC2)CC1=O
InChIInChI=1S/C17H28O2S/c1-11(2)12(3)7-15-16(18)8-14(9-17(15)19)13-5-4-6-20-10-13/h11-14,18H,4-10H2,1-3H3
InChIKeyURNYJKHPROOGDR-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-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 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one (CID 166518624) is 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is CC(C)C(C)CC1=C(O)CC(C2CCCSC2)CC1=O.
What is the InChIKey of 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
The InChIKey is URNYJKHPROOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-11(2)12(3)7-15-16(18)8-14(9-17(15)19)13-5-4-6-20-10-13/h11-14,18H,4-10H2,1-3H3.
What are the key properties of 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one?
2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one has a molecular weight of 296.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutyl)-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 166518624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).