3-decoxythiolane

C14H28OS — CID 21116258

IUPAC3-decoxythiolane
SMILESCCCCCCCCCCOC1CCSC1
InChIInChI=1S/C14H28OS/c1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14/h14H,2-13H2,1H3
InChIKeyCBHCVGCUHCVIJE-UHFFFAOYSA-N
MW244.44 g/mol
LogP4.65
Rot. Bonds10

About 3-decoxythiolane

3-decoxythiolane (PubChem CID 21116258) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 3-decoxythiolane.

Molecular Properties

Compound Name3-decoxythiolane
PubChem CID21116258
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name3-decoxythiolane
SMILESCCCCCCCCCCOC1CCSC1
InChIInChI=1S/C14H28OS/c1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14/h14H,2-13H2,1H3
InChIKeyCBHCVGCUHCVIJE-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 54.65
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 3-decoxythiolane?
The IUPAC name of 3-decoxythiolane (CID 21116258) is 3-decoxythiolane.
What is the SMILES notation for 3-decoxythiolane?
The canonical SMILES for 3-decoxythiolane is CCCCCCCCCCOC1CCSC1.
What is the InChIKey of 3-decoxythiolane?
The InChIKey is CBHCVGCUHCVIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-2-3-4-5-6-7-8-9-11-15-14-10-12-16-13-14/h14H,2-13H2,1H3.
What are the key properties of 3-decoxythiolane?
3-decoxythiolane has a molecular weight of 244.44 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxythiolane is sourced from PubChem (CID 21116258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).