2-hexyl-2-methyl-4-propyl-1,3-oxathiane

C14H28OS — CID 20514305

IUPAC2-hexyl-2-methyl-4-propyl-1,3-oxathiane
SMILESCCCCCCC1(C)OCCC(CCC)S1
InChIInChI=1S/C14H28OS/c1-4-6-7-8-11-14(3)15-12-10-13(16-14)9-5-2/h13H,4-12H2,1-3H3
InChIKeyXUDMEEVWNWJOIW-UHFFFAOYSA-N
MW244.44 g/mol
LogP5.00
Rot. Bonds7

About 2-hexyl-2-methyl-4-propyl-1,3-oxathiane

2-hexyl-2-methyl-4-propyl-1,3-oxathiane (PubChem CID 20514305) has the molecular formula C14H28OS and a molecular weight of 244.44 g/mol. Its IUPAC name is 2-hexyl-2-methyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-hexyl-2-methyl-4-propyl-1,3-oxathiane
PubChem CID20514305
Molecular FormulaC14H28OS
Molecular Weight244.44 g/mol
Exact Mass244.19
IUPAC Name2-hexyl-2-methyl-4-propyl-1,3-oxathiane
SMILESCCCCCCC1(C)OCCC(CCC)S1
InChIInChI=1S/C14H28OS/c1-4-6-7-8-11-14(3)15-12-10-13(16-14)9-5-2/h13H,4-12H2,1-3H3
InChIKeyXUDMEEVWNWJOIW-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.44
LogP ≤ 55.00
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-hexyl-2-methyl-4-propyl-1,3-oxathiane?
The IUPAC name of 2-hexyl-2-methyl-4-propyl-1,3-oxathiane (CID 20514305) is 2-hexyl-2-methyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-hexyl-2-methyl-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-hexyl-2-methyl-4-propyl-1,3-oxathiane is CCCCCCC1(C)OCCC(CCC)S1.
What is the InChIKey of 2-hexyl-2-methyl-4-propyl-1,3-oxathiane?
The InChIKey is XUDMEEVWNWJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS/c1-4-6-7-8-11-14(3)15-12-10-13(16-14)9-5-2/h13H,4-12H2,1-3H3.
What are the key properties of 2-hexyl-2-methyl-4-propyl-1,3-oxathiane?
2-hexyl-2-methyl-4-propyl-1,3-oxathiane has a molecular weight of 244.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-4-propyl-1,3-oxathiane is sourced from PubChem (CID 20514305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).