2-[4-(methoxymethoxy)butyl]-1,3-dithiolane

C9H18O2S2 — CID 101179316

IUPAC2-[4-(methoxymethoxy)butyl]-1,3-dithiolane
SMILESCOCOCCCCC1SCCS1
InChIInChI=1S/C9H18O2S2/c1-10-8-11-5-3-2-4-9-12-6-7-13-9/h9H,2-8H2,1H3
InChIKeyZOCWOHQDGVLXIX-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.58
Rot. Bonds7

About 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane

2-[4-(methoxymethoxy)butyl]-1,3-dithiolane (PubChem CID 101179316) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[4-(methoxymethoxy)butyl]-1,3-dithiolane
PubChem CID101179316
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name2-[4-(methoxymethoxy)butyl]-1,3-dithiolane
SMILESCOCOCCCCC1SCCS1
InChIInChI=1S/C9H18O2S2/c1-10-8-11-5-3-2-4-9-12-6-7-13-9/h9H,2-8H2,1H3
InChIKeyZOCWOHQDGVLXIX-UHFFFAOYSA-N
XLogP2.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
2,2-Diethoxythiolane
CID 21161897
3,11-Dimethyl-1,13-dioxa-4,10-dithiaspiro[4.8]tridecane
CID 21987957
(5R)-Ethanethioic Acid S-[5-[(Ethoxymethoxy)methyl]tetrahydro-2-thienyl]Ester
CID 131720651
4-[3,3-Bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane
CID 143024793
2-[(1-Methoxy-2,2-dimethylpropoxy)methyl]thiolane
CID 178454323
2-(2-Methoxypropan-2-yloxymethyl)thiolane
CID 178454382
2-[(1-Methoxy-2-methylpropoxy)methyl]thiolane
CID 178454396
2-(1-Methoxyethoxymethyl)thiolane
CID 178454419
(2R,3R)-3-(methoxymethoxy)-2-propylthiolane
CID 9990104
(2R,3R)-2-ethyl-3-(methoxymethoxy)thiolane
CID 10035133
(2S,3S)-3-(methoxymethoxy)-2-propylthiolane
CID 10330174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane?
The IUPAC name of 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane (CID 101179316) is 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane.
What is the SMILES notation for 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane?
The canonical SMILES for 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane is COCOCCCCC1SCCS1.
What is the InChIKey of 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane?
The InChIKey is ZOCWOHQDGVLXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-10-8-11-5-3-2-4-9-12-6-7-13-9/h9H,2-8H2,1H3.
What are the key properties of 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane?
2-[4-(methoxymethoxy)butyl]-1,3-dithiolane has a molecular weight of 222.37 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethoxy)butyl]-1,3-dithiolane is sourced from PubChem (CID 101179316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).