2-pentyl-4-propyl-1,3-oxathiane 3-oxide

C12H24O2S — CID 20514317

IUPAC2-pentyl-4-propyl-1,3-oxathiane 3-oxide
SMILESCCCCCC1OCCC(CCC)S1=O
InChIInChI=1S/C12H24O2S/c1-3-5-6-8-12-14-10-9-11(7-4-2)15(12)13/h11-12H,3-10H2,1-2H3
InChIKeyOFFYIQQRTDEMBW-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.23
Rot. Bonds6

About 2-pentyl-4-propyl-1,3-oxathiane 3-oxide

2-pentyl-4-propyl-1,3-oxathiane 3-oxide (PubChem CID 20514317) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-pentyl-4-propyl-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name2-pentyl-4-propyl-1,3-oxathiane 3-oxide
PubChem CID20514317
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name2-pentyl-4-propyl-1,3-oxathiane 3-oxide
SMILESCCCCCC1OCCC(CCC)S1=O
InChIInChI=1S/C12H24O2S/c1-3-5-6-8-12-14-10-9-11(7-4-2)15(12)13/h11-12H,3-10H2,1-2H3
InChIKeyOFFYIQQRTDEMBW-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.23
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-pentyl-4-propyl-1,3-oxathiane 3-oxide?
The IUPAC name of 2-pentyl-4-propyl-1,3-oxathiane 3-oxide (CID 20514317) is 2-pentyl-4-propyl-1,3-oxathiane 3-oxide.
What is the SMILES notation for 2-pentyl-4-propyl-1,3-oxathiane 3-oxide?
The canonical SMILES for 2-pentyl-4-propyl-1,3-oxathiane 3-oxide is CCCCCC1OCCC(CCC)S1=O.
What is the InChIKey of 2-pentyl-4-propyl-1,3-oxathiane 3-oxide?
The InChIKey is OFFYIQQRTDEMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-5-6-8-12-14-10-9-11(7-4-2)15(12)13/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-pentyl-4-propyl-1,3-oxathiane 3-oxide?
2-pentyl-4-propyl-1,3-oxathiane 3-oxide has a molecular weight of 232.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4-propyl-1,3-oxathiane 3-oxide is sourced from PubChem (CID 20514317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).