2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one

C13H24O2S — CID 139877751

IUPAC2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
SMILESCCCCCCCC1(CC)OC(=O)C(C)S1
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-10-13(5-2)15-12(14)11(3)16-13/h11H,4-10H2,1-3H3
InChIKeyUVMUTRFYKAMYRN-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.13
Rot. Bonds7

About 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one

2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one (PubChem CID 139877751) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
PubChem CID139877751
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
SMILESCCCCCCCC1(CC)OC(=O)C(C)S1
InChIInChI=1S/C13H24O2S/c1-4-6-7-8-9-10-13(5-2)15-12(14)11(3)16-13/h11H,4-10H2,1-3H3
InChIKeyUVMUTRFYKAMYRN-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
2,4-dimethyl-2-propyl-1,3-oxathiolan-5-one
CID 139877740
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
4-methyl-2-nonyl-1,3-oxathiolan-5-one
CID 139877746
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
1-ethyl-1-hexyl-2,3-dimethylcyclopropane
CID 123758014
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
2-bromo-1,1-dihexylcyclopropane
CID 71500159
2-ethyl-3-methyl-2-pentyloxirane
CID 154091449

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one?
The IUPAC name of 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one (CID 139877751) is 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one is CCCCCCCC1(CC)OC(=O)C(C)S1.
What is the InChIKey of 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one?
The InChIKey is UVMUTRFYKAMYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-6-7-8-9-10-13(5-2)15-12(14)11(3)16-13/h11H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one?
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one has a molecular weight of 244.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139877751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).