2-(6-methylnonyl)-1,3-oxathiolane

C13H26OS — CID 21429350

IUPAC2-(6-methylnonyl)-1,3-oxathiolane
SMILESCCCC(C)CCCCCC1OCCS1
InChIInChI=1S/C13H26OS/c1-3-7-12(2)8-5-4-6-9-13-14-10-11-15-13/h12-13H,3-11H2,1-2H3
InChIKeyQLMNJRBTYKFEGC-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.46
Rot. Bonds8

About 2-(6-methylnonyl)-1,3-oxathiolane

2-(6-methylnonyl)-1,3-oxathiolane (PubChem CID 21429350) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-(6-methylnonyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(6-methylnonyl)-1,3-oxathiolane
PubChem CID21429350
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name2-(6-methylnonyl)-1,3-oxathiolane
SMILESCCCC(C)CCCCCC1OCCS1
InChIInChI=1S/C13H26OS/c1-3-7-12(2)8-5-4-6-9-13-14-10-11-15-13/h12-13H,3-11H2,1-2H3
InChIKeyQLMNJRBTYKFEGC-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.46
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-(6-methylnonyl)-1,3-oxathiolane?
The IUPAC name of 2-(6-methylnonyl)-1,3-oxathiolane (CID 21429350) is 2-(6-methylnonyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(6-methylnonyl)-1,3-oxathiolane?
The canonical SMILES for 2-(6-methylnonyl)-1,3-oxathiolane is CCCC(C)CCCCCC1OCCS1.
What is the InChIKey of 2-(6-methylnonyl)-1,3-oxathiolane?
The InChIKey is QLMNJRBTYKFEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-3-7-12(2)8-5-4-6-9-13-14-10-11-15-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-(6-methylnonyl)-1,3-oxathiolane?
2-(6-methylnonyl)-1,3-oxathiolane has a molecular weight of 230.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylnonyl)-1,3-oxathiolane is sourced from PubChem (CID 21429350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).