4-methyl-2-nonyl-1,3-oxathiolan-5-one

C13H24O2S — CID 139877746

IUPAC4-methyl-2-nonyl-1,3-oxathiolan-5-one
SMILESCCCCCCCCCC1OC(=O)C(C)S1
InChIInChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h11-12H,3-10H2,1-2H3
InChIKeyCGFKVQGCYKXGRX-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.13
Rot. Bonds8

About 4-methyl-2-nonyl-1,3-oxathiolan-5-one

4-methyl-2-nonyl-1,3-oxathiolan-5-one (PubChem CID 139877746) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 4-methyl-2-nonyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name4-methyl-2-nonyl-1,3-oxathiolan-5-one
PubChem CID139877746
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name4-methyl-2-nonyl-1,3-oxathiolan-5-one
SMILESCCCCCCCCCC1OC(=O)C(C)S1
InChIInChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h11-12H,3-10H2,1-2H3
InChIKeyCGFKVQGCYKXGRX-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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

3-nonyloxetane-2,4-dione
CID 87532887
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
6-icosyloxan-2-one
CID 100966702
6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
8-octyloxocan-2-one
CID 90108064
5-methyl-3-nonyloxolan-2-one
CID 143081065
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
CID 139877750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nonyl-1,3-oxathiolan-5-one?
The IUPAC name of 4-methyl-2-nonyl-1,3-oxathiolan-5-one (CID 139877746) is 4-methyl-2-nonyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 4-methyl-2-nonyl-1,3-oxathiolan-5-one?
The canonical SMILES for 4-methyl-2-nonyl-1,3-oxathiolan-5-one is CCCCCCCCCC1OC(=O)C(C)S1.
What is the InChIKey of 4-methyl-2-nonyl-1,3-oxathiolan-5-one?
The InChIKey is CGFKVQGCYKXGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-4-5-6-7-8-9-10-12-15-13(14)11(2)16-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-methyl-2-nonyl-1,3-oxathiolan-5-one?
4-methyl-2-nonyl-1,3-oxathiolan-5-one has a molecular weight of 244.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nonyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 139877746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).