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

C12H24OS — CID 20514321

IUPAC2-pentyl-4-propyl-1,3-oxathiane
SMILESCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPBRQZDFWTQLQRQ-UHFFFAOYSA-N
MW216.39 g/mol
LogP4.22
Rot. Bonds6

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

2-pentyl-4-propyl-1,3-oxathiane (PubChem CID 20514321) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-pentyl-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-pentyl-4-propyl-1,3-oxathiane
PubChem CID20514321
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2-pentyl-4-propyl-1,3-oxathiane
SMILESCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3
InChIKeyPBRQZDFWTQLQRQ-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.22
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?
The IUPAC name of 2-pentyl-4-propyl-1,3-oxathiane (CID 20514321) is 2-pentyl-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-pentyl-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-pentyl-4-propyl-1,3-oxathiane is CCCCCC1OCCC(CCC)S1.
What is the InChIKey of 2-pentyl-4-propyl-1,3-oxathiane?
The InChIKey is PBRQZDFWTQLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-pentyl-4-propyl-1,3-oxathiane?
2-pentyl-4-propyl-1,3-oxathiane has a molecular weight of 216.39 g/mol, XLogP of 4.22, 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 is sourced from PubChem (CID 20514321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).