2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane

C12H22O2S2 — CID 11832236

IUPAC2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane
SMILESC(CCC1OCCO1)CCC1SCCCS1
InChIInChI=1S/C12H22O2S2/c1(2-5-11-13-7-8-14-11)3-6-12-15-9-4-10-16-12/h11-12H,1-10H2
InChIKeyYUMYUPAFZMOEOM-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.51
Rot. Bonds6

About 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane

2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane (PubChem CID 11832236) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane
PubChem CID11832236
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane
SMILESC(CCC1OCCO1)CCC1SCCCS1
InChIInChI=1S/C12H22O2S2/c1(2-5-11-13-7-8-14-11)3-6-12-15-9-4-10-16-12/h11-12H,1-10H2
InChIKeyYUMYUPAFZMOEOM-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-[2-[3-(1,3-Dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
CID 11210244
2-[2-(1,3-Dithian-2-yl)ethyl]-1,3-dioxolane
CID 583278
2-[2-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11638375
2-[2-[2-[4-(1,3-Dioxolan-2-yl)butyl]-1,3-dithian-2-yl]ethyl]-1,3-dioxolane
CID 23254613
2-[4-Methyl-2-[(2-methyl-1,4-dithiocan-5-yl)methyl]-1,3-dithiolan-2-yl]-1,3-dioxolane
CID 23341473
[2-[4-(1,3-Dioxolan-2-yl)butyl]-1,3-dithian-2-yl]-trimethylsilane
CID 10639458
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121
(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
CID 11322999
(4R)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
CID 11436964
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
2-[3-(1,3-Dithian-2-yl)propyl]-1,3-dioxolane
CID 11831374
2-[4-(1,3-Dithian-2-yl)butyl]-1,3-dioxolane
CID 12169745

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane?
The IUPAC name of 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane (CID 11832236) is 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane.
What is the SMILES notation for 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane?
The canonical SMILES for 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane is C(CCC1OCCO1)CCC1SCCCS1.
What is the InChIKey of 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane?
The InChIKey is YUMYUPAFZMOEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1(2-5-11-13-7-8-14-11)3-6-12-15-9-4-10-16-12/h11-12H,1-10H2.
What are the key properties of 2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane?
2-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane 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-[5-(1,3-dithian-2-yl)pentyl]-1,3-dioxolane is sourced from PubChem (CID 11832236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).