2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane

C15H26O2S2 — CID 23254597

IUPAC2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
SMILESC=CCCCC1(CCCC2OCCO2)SCCCS1
InChIInChI=1S/C15H26O2S2/c1-2-3-4-8-15(18-12-6-13-19-15)9-5-7-14-16-10-11-17-14/h2,14H,1,3-13H2
InChIKeyBCHWDZONUORDPU-UHFFFAOYSA-N
MW302.50 g/mol
LogP4.45
Rot. Bonds8

About 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane

2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane (PubChem CID 23254597) has the molecular formula C15H26O2S2 and a molecular weight of 302.50 g/mol. Its IUPAC name is 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
PubChem CID23254597
Molecular FormulaC15H26O2S2
Molecular Weight302.50 g/mol
Exact Mass302.14
IUPAC Name2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
SMILESC=CCCCC1(CCCC2OCCO2)SCCCS1
InChIInChI=1S/C15H26O2S2/c1-2-3-4-8-15(18-12-6-13-19-15)9-5-7-14-16-10-11-17-14/h2,14H,1,3-13H2
InChIKeyBCHWDZONUORDPU-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The IUPAC name of 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane (CID 23254597) is 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane is C=CCCCC1(CCCC2OCCO2)SCCCS1.
What is the InChIKey of 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
The InChIKey is BCHWDZONUORDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S2/c1-2-3-4-8-15(18-12-6-13-19-15)9-5-7-14-16-10-11-17-14/h2,14H,1,3-13H2.
What are the key properties of 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane?
2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane has a molecular weight of 302.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane is sourced from PubChem (CID 23254597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).