4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane

C12H20OS — CID 70546085

IUPAC4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
SMILESCC1CC(C2CC=CCC2)SC(C)O1
InChIInChI=1S/C12H20OS/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-4,9-12H,5-8H2,1-2H3
InChIKeyLGCBIQWXGRTOBT-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds1

About 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane

4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane (PubChem CID 70546085) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
PubChem CID70546085
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
SMILESCC1CC(C2CC=CCC2)SC(C)O1
InChIInChI=1S/C12H20OS/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-4,9-12H,5-8H2,1-2H3
InChIKeyLGCBIQWXGRTOBT-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.60
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 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane?
The IUPAC name of 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane (CID 70546085) is 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane?
The canonical SMILES for 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane is CC1CC(C2CC=CCC2)SC(C)O1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane?
The InChIKey is LGCBIQWXGRTOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane?
4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane has a molecular weight of 212.36 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane is sourced from PubChem (CID 70546085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).