2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane

C15H26OS — CID 20514315

IUPAC2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane
SMILESCC1=C(C2CC(C)OC(C)S2)C(C)(C)CCC1
InChIInChI=1S/C15H26OS/c1-10-7-6-8-15(4,5)14(10)13-9-11(2)16-12(3)17-13/h11-13H,6-9H2,1-5H3
InChIKeyUAGAJROTXFAMOT-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.77
Rot. Bonds1

About 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane

2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane (PubChem CID 20514315) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane.

Molecular Properties

Compound Name2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane
PubChem CID20514315
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane
SMILESCC1=C(C2CC(C)OC(C)S2)C(C)(C)CCC1
InChIInChI=1S/C15H26OS/c1-10-7-6-8-15(4,5)14(10)13-9-11(2)16-12(3)17-13/h11-13H,6-9H2,1-5H3
InChIKeyUAGAJROTXFAMOT-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane?
The IUPAC name of 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane (CID 20514315) is 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane.
What is the SMILES notation for 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane?
The canonical SMILES for 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane is CC1=C(C2CC(C)OC(C)S2)C(C)(C)CCC1.
What is the InChIKey of 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane?
The InChIKey is UAGAJROTXFAMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-10-7-6-8-15(4,5)14(10)13-9-11(2)16-12(3)17-13/h11-13H,6-9H2,1-5H3.
What are the key properties of 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane?
2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane has a molecular weight of 254.44 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)-1,3-oxathiane is sourced from PubChem (CID 20514315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).