4-heptyl-2-pentyl-1,3-oxathiane

C16H32OS — CID 20514300

IUPAC4-heptyl-2-pentyl-1,3-oxathiane
SMILESCCCCCCCC1CCOC(CCCCC)S1
InChIInChI=1S/C16H32OS/c1-3-5-7-8-10-11-15-13-14-17-16(18-15)12-9-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyJIMBGMLRZBXSKP-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.78
Rot. Bonds10

About 4-heptyl-2-pentyl-1,3-oxathiane

4-heptyl-2-pentyl-1,3-oxathiane (PubChem CID 20514300) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is 4-heptyl-2-pentyl-1,3-oxathiane.

Molecular Properties

Compound Name4-heptyl-2-pentyl-1,3-oxathiane
PubChem CID20514300
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name4-heptyl-2-pentyl-1,3-oxathiane
SMILESCCCCCCCC1CCOC(CCCCC)S1
InChIInChI=1S/C16H32OS/c1-3-5-7-8-10-11-15-13-14-17-16(18-15)12-9-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyJIMBGMLRZBXSKP-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 55.78
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 4-heptyl-2-pentyl-1,3-oxathiane?
The IUPAC name of 4-heptyl-2-pentyl-1,3-oxathiane (CID 20514300) is 4-heptyl-2-pentyl-1,3-oxathiane.
What is the SMILES notation for 4-heptyl-2-pentyl-1,3-oxathiane?
The canonical SMILES for 4-heptyl-2-pentyl-1,3-oxathiane is CCCCCCCC1CCOC(CCCCC)S1.
What is the InChIKey of 4-heptyl-2-pentyl-1,3-oxathiane?
The InChIKey is JIMBGMLRZBXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-3-5-7-8-10-11-15-13-14-17-16(18-15)12-9-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 4-heptyl-2-pentyl-1,3-oxathiane?
4-heptyl-2-pentyl-1,3-oxathiane has a molecular weight of 272.50 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-pentyl-1,3-oxathiane is sourced from PubChem (CID 20514300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).