4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane

C11H18OS — CID 20514299

IUPAC4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
SMILESCC1CC(C2CC=CCC2)SCO1
InChIInChI=1S/C11H18OS/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3
InChIKeyDGCNZHQJEXINJT-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.21
Rot. Bonds1

About 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane

4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane (PubChem CID 20514299) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
PubChem CID20514299
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
SMILESCC1CC(C2CC=CCC2)SCO1
InChIInChI=1S/C11H18OS/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3
InChIKeyDGCNZHQJEXINJT-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.21
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-6-methyl-1,3-oxathiane?
The IUPAC name of 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane (CID 20514299) is 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane?
The canonical SMILES for 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane is CC1CC(C2CC=CCC2)SCO1.
What is the InChIKey of 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane?
The InChIKey is DGCNZHQJEXINJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10/h2-3,9-11H,4-8H2,1H3.
What are the key properties of 4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane?
4-cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane has a molecular weight of 198.33 g/mol, XLogP of 3.21, 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-6-methyl-1,3-oxathiane is sourced from PubChem (CID 20514299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).