3,5-dihexyl-1,4-oxathiane

C16H32OS — CID 19349490

IUPAC3,5-dihexyl-1,4-oxathiane
SMILESCCCCCCC1COCC(CCCCCC)S1
InChIInChI=1S/C16H32OS/c1-3-5-7-9-11-15-13-17-14-16(18-15)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyCKYYFFNNBXDCQD-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.43
Rot. Bonds10

About 3,5-dihexyl-1,4-oxathiane

3,5-dihexyl-1,4-oxathiane (PubChem CID 19349490) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is 3,5-dihexyl-1,4-oxathiane.

Molecular Properties

Compound Name3,5-dihexyl-1,4-oxathiane
PubChem CID19349490
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC Name3,5-dihexyl-1,4-oxathiane
SMILESCCCCCCC1COCC(CCCCCC)S1
InChIInChI=1S/C16H32OS/c1-3-5-7-9-11-15-13-17-14-16(18-15)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyCKYYFFNNBXDCQD-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
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 3,5-dihexyl-1,4-oxathiane?
The IUPAC name of 3,5-dihexyl-1,4-oxathiane (CID 19349490) is 3,5-dihexyl-1,4-oxathiane.
What is the SMILES notation for 3,5-dihexyl-1,4-oxathiane?
The canonical SMILES for 3,5-dihexyl-1,4-oxathiane is CCCCCCC1COCC(CCCCCC)S1.
What is the InChIKey of 3,5-dihexyl-1,4-oxathiane?
The InChIKey is CKYYFFNNBXDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-3-5-7-9-11-15-13-17-14-16(18-15)12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 3,5-dihexyl-1,4-oxathiane?
3,5-dihexyl-1,4-oxathiane has a molecular weight of 272.50 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihexyl-1,4-oxathiane is sourced from PubChem (CID 19349490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).