2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one

C10H14O2S — CID 139899548

IUPAC2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one
SMILESCC1SC(C2CC=CCC2)OC1=O
InChIInChI=1S/C10H14O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-3,7-8,10H,4-6H2,1H3
InChIKeyCKDDMHLCIPFXFN-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.35
Rot. Bonds1

About 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one

2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one (PubChem CID 139899548) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one
PubChem CID139899548
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one
SMILESCC1SC(C2CC=CCC2)OC1=O
InChIInChI=1S/C10H14O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-3,7-8,10H,4-6H2,1H3
InChIKeyCKDDMHLCIPFXFN-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one (CID 139899548) is 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one is CC1SC(C2CC=CCC2)OC1=O.
What is the InChIKey of 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is CKDDMHLCIPFXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7-9(11)12-10(13-7)8-5-3-2-4-6-8/h2-3,7-8,10H,4-6H2,1H3.
What are the key properties of 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one?
2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 198.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139899548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).