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

C12H22OS — CID 135390944

IUPAC2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane
SMILESCC/C=C/CC1OCCC(CCC)S1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyIGYARXKLMXBWKO-AATRIKPKSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds5

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

2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane (PubChem CID 135390944) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane
PubChem CID135390944
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane
SMILESCC/C=C/CC1OCCC(CCC)S1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyIGYARXKLMXBWKO-AATRIKPKSA-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-2-enyl]-4-propyl-1,3-oxathiane?
The IUPAC name of 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane (CID 135390944) is 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane.
What is the SMILES notation for 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane?
The canonical SMILES for 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane is CC/C=C/CC1OCCC(CCC)S1.
What is the InChIKey of 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane?
The InChIKey is IGYARXKLMXBWKO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-5-6-8-12-13-10-9-11(14-12)7-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of 2-[(E)-pent-2-enyl]-4-propyl-1,3-oxathiane?
2-[(E)-pent-2-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-2-enyl]-4-propyl-1,3-oxathiane is sourced from PubChem (CID 135390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).