2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane

C12H22OS — CID 20514306

IUPAC2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane
SMILESCCC/C=C/C1OCCC(CCC)S1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyFNIFEVBMJSMRIO-SOFGYWHQSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds5

About 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane

2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane (PubChem CID 20514306) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane
PubChem CID20514306
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane
SMILESCCC/C=C/C1OCCC(CCC)S1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyFNIFEVBMJSMRIO-SOFGYWHQSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane?
The IUPAC name of 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane (CID 20514306) is 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane is CCC/C=C/C1OCCC(CCC)S1.
What is the InChIKey of 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane?
The InChIKey is FNIFEVBMJSMRIO-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/b8-6+.
What are the key properties of 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane?
2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-pent-1-enyl]-4-propyl-1,3-oxathiane is sourced from PubChem (CID 20514306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).