2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane

C12H22O2S2 — CID 14247642

IUPAC2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane
SMILESC1COC(CCCCC2SCCCS2)OC1
InChIInChI=1S/C12H22O2S2/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h11-12H,1-10H2
InChIKeySUNVTNQOXRDMLU-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane

2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane (PubChem CID 14247642) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane
PubChem CID14247642
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane
SMILESC1COC(CCCCC2SCCCS2)OC1
InChIInChI=1S/C12H22O2S2/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h11-12H,1-10H2
InChIKeySUNVTNQOXRDMLU-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane (CID 14247642) is 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane is C1COC(CCCCC2SCCCS2)OC1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane?
The InChIKey is SUNVTNQOXRDMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1(5-11-13-7-3-8-14-11)2-6-12-15-9-4-10-16-12/h11-12H,1-10H2.
What are the key properties of 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane?
2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane has a molecular weight of 262.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)butyl]-1,3-dioxane is sourced from PubChem (CID 14247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).