2-pent-1-enyl-6-propyl-1,3-oxathiane

C12H22OS — CID 174913497

IUPAC2-pent-1-enyl-6-propyl-1,3-oxathiane
SMILESCCCC=CC1OC(CCC)CCS1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-11(7-4-2)9-10-14-12/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyNDOHJXFIPSJZJD-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds5

About 2-pent-1-enyl-6-propyl-1,3-oxathiane

2-pent-1-enyl-6-propyl-1,3-oxathiane (PubChem CID 174913497) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-pent-1-enyl-6-propyl-1,3-oxathiane.

Molecular Properties

Compound Name2-pent-1-enyl-6-propyl-1,3-oxathiane
PubChem CID174913497
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-pent-1-enyl-6-propyl-1,3-oxathiane
SMILESCCCC=CC1OC(CCC)CCS1
InChIInChI=1S/C12H22OS/c1-3-5-6-8-12-13-11(7-4-2)9-10-14-12/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyNDOHJXFIPSJZJD-UHFFFAOYSA-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-pent-1-enyl-6-propyl-1,3-oxathiane?
The IUPAC name of 2-pent-1-enyl-6-propyl-1,3-oxathiane (CID 174913497) is 2-pent-1-enyl-6-propyl-1,3-oxathiane.
What is the SMILES notation for 2-pent-1-enyl-6-propyl-1,3-oxathiane?
The canonical SMILES for 2-pent-1-enyl-6-propyl-1,3-oxathiane is CCCC=CC1OC(CCC)CCS1.
What is the InChIKey of 2-pent-1-enyl-6-propyl-1,3-oxathiane?
The InChIKey is NDOHJXFIPSJZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-5-6-8-12-13-11(7-4-2)9-10-14-12/h6,8,11-12H,3-5,7,9-10H2,1-2H3.
What are the key properties of 2-pent-1-enyl-6-propyl-1,3-oxathiane?
2-pent-1-enyl-6-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-pent-1-enyl-6-propyl-1,3-oxathiane is sourced from PubChem (CID 174913497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).