2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane

C12H20OS2 — CID 58210266

IUPAC2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane
SMILESCC1C2CC(C3(C)SCCS3)C(O2)C1C
InChIInChI=1S/C12H20OS2/c1-7-8(2)11-9(6-10(7)13-11)12(3)14-4-5-15-12/h7-11H,4-6H2,1-3H3
InChIKeySGPGTGGBSKBJSK-UHFFFAOYSA-N
MW244.42 g/mol
LogP3.24
Rot. Bonds1

About 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane

2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane (PubChem CID 58210266) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane
PubChem CID58210266
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane
SMILESCC1C2CC(C3(C)SCCS3)C(O2)C1C
InChIInChI=1S/C12H20OS2/c1-7-8(2)11-9(6-10(7)13-11)12(3)14-4-5-15-12/h7-11H,4-6H2,1-3H3
InChIKeySGPGTGGBSKBJSK-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane with MolForge

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

Launch Full Analysis

Related Compounds

1-(5,6-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexan-1-ol
CID 20746701
2,5-diethyl-3-(2-methyl-1,3-dithiolan-2-yl)oxolane
CID 58210289
2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-2-methyl-1,3-dithiolane
CID 88552883
(5R,6S,9R,10R,15R,16S,20R,21S,24R,25R,30R,31S,34R,35R,36S,38R,39R,40S,42R,43R,44R,45R,46S,48R,49R)-5,15,20,30,36,40,46-heptaethyl-9,10,24,25,34,35,38,39,42,43,44,45,48,49-tetradecamethyl-2,4,7,12,14,17,19,22,27,29,32-undecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 90168302
(2R,3S)-2,3-dimethyl-1,4-dithian-2-amine
CID 131218953
2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane
CID 175423124
(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 90470844
2,3-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]heptane
CID 20770047
1,2,3,6-tetramethylbicyclo[2.2.0]hexane
CID 123570801
2-methyl-4,9-dioxatetracyclo[5.4.0.03,5.08,10]undecane
CID 156633397
2-methyl-4,9-dioxatricyclo[5.2.1.03,8]decan-5-one
CID 89021487
(2R,6R)-2,6-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
CID 154026473

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane (CID 58210266) is 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane is CC1C2CC(C3(C)SCCS3)C(O2)C1C.
What is the InChIKey of 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is SGPGTGGBSKBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-7-8(2)11-9(6-10(7)13-11)12(3)14-4-5-15-12/h7-11H,4-6H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane?
2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 244.42 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).