2-heptyl-1,3-oxathiolane

C10H20OS — CID 11286935

IUPAC2-heptyl-1,3-oxathiolane
SMILESCCCCCCCC1OCCS1
InChIInChI=1S/C10H20OS/c1-2-3-4-5-6-7-10-11-8-9-12-10/h10H,2-9H2,1H3
InChIKeyNKJISLYXIWJNLI-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.44
Rot. Bonds6

About 2-heptyl-1,3-oxathiolane

2-heptyl-1,3-oxathiolane (PubChem CID 11286935) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-heptyl-1,3-oxathiolane.

Molecular Properties

Compound Name2-heptyl-1,3-oxathiolane
PubChem CID11286935
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name2-heptyl-1,3-oxathiolane
SMILESCCCCCCCC1OCCS1
InChIInChI=1S/C10H20OS/c1-2-3-4-5-6-7-10-11-8-9-12-10/h10H,2-9H2,1H3
InChIKeyNKJISLYXIWJNLI-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1,3-oxathiolane?
The IUPAC name of 2-heptyl-1,3-oxathiolane (CID 11286935) is 2-heptyl-1,3-oxathiolane.
What is the SMILES notation for 2-heptyl-1,3-oxathiolane?
The canonical SMILES for 2-heptyl-1,3-oxathiolane is CCCCCCCC1OCCS1.
What is the InChIKey of 2-heptyl-1,3-oxathiolane?
The InChIKey is NKJISLYXIWJNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-2-3-4-5-6-7-10-11-8-9-12-10/h10H,2-9H2,1H3.
What are the key properties of 2-heptyl-1,3-oxathiolane?
2-heptyl-1,3-oxathiolane has a molecular weight of 188.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3-oxathiolane is sourced from PubChem (CID 11286935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).