2-octyl-4-propyl-1,3-oxathiane

C15H30OS — CID 20514294

IUPAC2-octyl-4-propyl-1,3-oxathiane
SMILESCCCCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C15H30OS/c1-3-5-6-7-8-9-11-15-16-13-12-14(17-15)10-4-2/h14-15H,3-13H2,1-2H3
InChIKeyPKEYMKUBEHBROL-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.39
Rot. Bonds9

About 2-octyl-4-propyl-1,3-oxathiane

2-octyl-4-propyl-1,3-oxathiane (PubChem CID 20514294) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-octyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-octyl-4-propyl-1,3-oxathiane
PubChem CID20514294
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name2-octyl-4-propyl-1,3-oxathiane
SMILESCCCCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C15H30OS/c1-3-5-6-7-8-9-11-15-16-13-12-14(17-15)10-4-2/h14-15H,3-13H2,1-2H3
InChIKeyPKEYMKUBEHBROL-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.39
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-octyl-4-propyl-1,3-oxathiane?
The IUPAC name of 2-octyl-4-propyl-1,3-oxathiane (CID 20514294) is 2-octyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-octyl-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-octyl-4-propyl-1,3-oxathiane is CCCCCCCCC1OCCC(CCC)S1.
What is the InChIKey of 2-octyl-4-propyl-1,3-oxathiane?
The InChIKey is PKEYMKUBEHBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-3-5-6-7-8-9-11-15-16-13-12-14(17-15)10-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-octyl-4-propyl-1,3-oxathiane?
2-octyl-4-propyl-1,3-oxathiane has a molecular weight of 258.47 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-4-propyl-1,3-oxathiane is sourced from PubChem (CID 20514294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).