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

C15H26OS — CID 20582808

IUPAC4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
SMILESCC1=CC(C)C(C2OCCC(C)(C)S2)C(C)C1
InChIInChI=1S/C15H26OS/c1-10-8-11(2)13(12(3)9-10)14-16-7-6-15(4,5)17-14/h8,11-14H,6-7,9H2,1-5H3
InChIKeyHVKCJZRGZKJFSG-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.48
Rot. Bonds1

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

4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane (PubChem CID 20582808) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
PubChem CID20582808
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
SMILESCC1=CC(C)C(C2OCCC(C)(C)S2)C(C)C1
InChIInChI=1S/C15H26OS/c1-10-8-11(2)13(12(3)9-10)14-16-7-6-15(4,5)17-14/h8,11-14H,6-7,9H2,1-5H3
InChIKeyHVKCJZRGZKJFSG-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane with MolForge

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Related Compounds

2-Methoxyhexahydrothiochromene
CID 129771889
(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
CID 11333835
2-(2,4-Dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
CID 18539811
2,6-Dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514296
4-Methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514304
6-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514313
4,4-Dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
CID 20582809
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
4-Cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
CID 70546085
2-Propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
CID 129183475
2-(2,6-Dimethylhept-5-enyl)-1,3-oxathiolane
CID 11206674
2-[(2S)-2,6-dimethylhept-5-enyl]-1,3-oxathiolane
CID 11241364

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane (CID 20582808) is 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane is CC1=CC(C)C(C2OCCC(C)(C)S2)C(C)C1.
What is the InChIKey of 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane?
The InChIKey is HVKCJZRGZKJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-10-8-11(2)13(12(3)9-10)14-16-7-6-15(4,5)17-14/h8,11-14H,6-7,9H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane?
4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane has a molecular weight of 254.44 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane is sourced from PubChem (CID 20582808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).