4-heptyl-1,3,2-dioxathiolane

C9H18O2S — CID 90837158

IUPAC4-heptyl-1,3,2-dioxathiolane
SMILESCCCCCCCC1COSO1
InChIInChI=1S/C9H18O2S/c1-2-3-4-5-6-7-9-8-10-12-11-9/h9H,2-8H2,1H3
InChIKeyTUOQXELTSRGMIK-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.33
Rot. Bonds6

About 4-heptyl-1,3,2-dioxathiolane

4-heptyl-1,3,2-dioxathiolane (PubChem CID 90837158) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-heptyl-1,3,2-dioxathiolane.

Molecular Properties

Compound Name4-heptyl-1,3,2-dioxathiolane
PubChem CID90837158
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-heptyl-1,3,2-dioxathiolane
SMILESCCCCCCCC1COSO1
InChIInChI=1S/C9H18O2S/c1-2-3-4-5-6-7-9-8-10-12-11-9/h9H,2-8H2,1H3
InChIKeyTUOQXELTSRGMIK-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
2-hexadecyloxirane;oxirane
CID 175319175
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-octadecyloxetane
CID 168986267

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1,3,2-dioxathiolane?
The IUPAC name of 4-heptyl-1,3,2-dioxathiolane (CID 90837158) is 4-heptyl-1,3,2-dioxathiolane.
What is the SMILES notation for 4-heptyl-1,3,2-dioxathiolane?
The canonical SMILES for 4-heptyl-1,3,2-dioxathiolane is CCCCCCCC1COSO1.
What is the InChIKey of 4-heptyl-1,3,2-dioxathiolane?
The InChIKey is TUOQXELTSRGMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-2-3-4-5-6-7-9-8-10-12-11-9/h9H,2-8H2,1H3.
What are the key properties of 4-heptyl-1,3,2-dioxathiolane?
4-heptyl-1,3,2-dioxathiolane has a molecular weight of 190.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1,3,2-dioxathiolane is sourced from PubChem (CID 90837158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).