2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane

C10H18OS2 — CID 175423124

IUPAC2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane
SMILESC1C2OC12.CC1CSC(C)(C)CS1
InChIInChI=1S/C7H14S2.C3H4O/c1-6-4-9-7(2,3)5-8-6;1-2-3(1)4-2/h6H,4-5H2,1-3H3;2-3H,1H2
InChIKeySDXTWRLTSRXKTA-UHFFFAOYSA-N
MW218.39 g/mol
LogP2.79
Rot. Bonds

About 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane

2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane (PubChem CID 175423124) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane.

Molecular Properties

Compound Name2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane
PubChem CID175423124
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane
SMILESC1C2OC12.CC1CSC(C)(C)CS1
InChIInChI=1S/C7H14S2.C3H4O/c1-6-4-9-7(2,3)5-8-6;1-2-3(1)4-2/h6H,4-5H2,1-3H3;2-3H,1H2
InChIKeySDXTWRLTSRXKTA-UHFFFAOYSA-N
XLogP2.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-2-(thietan-3-ylsulfanyl)-1,4-dithiane
CID 175428279
2-methyl-2-[2-(thiiran-2-yl)ethyl]thiirane
CID 87692171
2,3-dimethyl-5-(2-methyl-1,3-dithiolan-2-yl)-7-oxabicyclo[2.2.1]heptane
CID 58210266
4,9-dimethyl-1,2,5,8,11,12-hexathiaspiro[5.6]dodecane
CID 18624302
(5R)-2-ethyl-2,5-dimethyl-1,4-oxathiane
CID 59062063
5,5-dimethylthiolan-3-amine
CID 59657851
4,5-diethyl-2,5-dimethylthiomorpholine
CID 163549722
2-methylthiirane;thiirane
CID 22367971
(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
CID 135038761
2,2,3-trimethyl-6-oxabicyclo[3.1.0]hexane
CID 123178481
2,5,5-trimethyl-8-oxabicyclo[5.1.0]octan-3-ol
CID 12586523
6,6-dimethylthian-3-amine
CID 59657956

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane?
The IUPAC name of 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane (CID 175423124) is 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane.
What is the SMILES notation for 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane?
The canonical SMILES for 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane is C1C2OC12.CC1CSC(C)(C)CS1.
What is the InChIKey of 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane?
The InChIKey is SDXTWRLTSRXKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S2.C3H4O/c1-6-4-9-7(2,3)5-8-6;1-2-3(1)4-2/h6H,4-5H2,1-3H3;2-3H,1H2.
What are the key properties of 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane?
2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane has a molecular weight of 218.39 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[1.1.0]butane;2,2,5-trimethyl-1,4-dithiane is sourced from PubChem (CID 175423124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).