2-[4-(1,3-dithiolan-2-yl)butoxy]oxane

C12H22O2S2 — CID 10978289

IUPAC2-[4-(1,3-dithiolan-2-yl)butoxy]oxane
SMILESC1CCC(OCCCCC2SCCS2)OC1
InChIInChI=1S/C12H22O2S2/c1-3-7-13-11(5-1)14-8-4-2-6-12-15-9-10-16-12/h11-12H,1-10H2
InChIKeyBMIMOERQVDPVME-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane

2-[4-(1,3-dithiolan-2-yl)butoxy]oxane (PubChem CID 10978289) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane.

Molecular Properties

Compound Name2-[4-(1,3-dithiolan-2-yl)butoxy]oxane
PubChem CID10978289
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name2-[4-(1,3-dithiolan-2-yl)butoxy]oxane
SMILESC1CCC(OCCCCC2SCCS2)OC1
InChIInChI=1S/C12H22O2S2/c1-3-7-13-11(5-1)14-8-4-2-6-12-15-9-10-16-12/h11-12H,1-10H2
InChIKeyBMIMOERQVDPVME-UHFFFAOYSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

2-[3-(1,3-Dithian-2-yl)propoxy]oxane
CID 11108152
2,2-Bis(2,2-dimethoxyethyl)-1,3-dithiane
CID 14197976
1,3-Dithiane, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-
CID 10869564
4-Methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
CID 11121380
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
2-[2-(1,3-Dithian-2-yl)ethyl]-1,3-dioxolane
CID 583278
S-[5-(oxan-2-yloxy)pentyl] ethanethioate
CID 15086512
Tetrahydropyran-2-yl 2-[(tetrahydropyran-2-yl)thio]ethyl ether
CID 15238320
2-[2-(Oxan-3-ylsulfanyl)ethoxy]oxane
CID 22975888
2-[5,5,5-Tris(methylsulfanyl)pentoxy]oxane
CID 54042133
2-(2-Propan-2-ylsulfanylethoxy)oxane
CID 59460174
2-[2-(1,3-Dithiolan-2-yl)ethyl]-1,3-dioxane
CID 88089528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane?
The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane (CID 10978289) is 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane.
What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane?
The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane is C1CCC(OCCCCC2SCCS2)OC1.
What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane?
The InChIKey is BMIMOERQVDPVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-3-7-13-11(5-1)14-8-4-2-6-12-15-9-10-16-12/h11-12H,1-10H2.
What are the key properties of 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane?
2-[4-(1,3-dithiolan-2-yl)butoxy]oxane has a molecular weight of 262.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiolan-2-yl)butoxy]oxane is sourced from PubChem (CID 10978289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).