2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide

C12H20O5S2 — CID 176603631

IUPAC2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C12H20O5S2/c1-12(9-17-8-11-4-2-3-5-11)10-18(13,14)6-7-19(12,15)16/h8H,2-7,9-10H2,1H3
InChIKeyOJYTXKYXNLANIN-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.06
Rot. Bonds3

About 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide

2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603631) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603631
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C12H20O5S2/c1-12(9-17-8-11-4-2-3-5-11)10-18(13,14)6-7-19(12,15)16/h8H,2-7,9-10H2,1H3
InChIKeyOJYTXKYXNLANIN-UHFFFAOYSA-N
XLogP1.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane
CID 176602957
4-[2-(Cyclopentylidenemethoxy)ethyl]-4-methylthiane 1,1-dioxide
CID 176603101
4-(Cyclopentylidenemethoxymethyl)thiane 1,1-dioxide
CID 176603172
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603226
3-(Cyclopentylidenemethoxymethyl)-3-methylthiane 1,1-dioxide
CID 176603237
2-[2-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
4-(Cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
2-[1-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603321
2-[1-(Cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603449
2-(Cyclopentylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603509
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603699
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603777

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603631) is 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide is CC1(COC=C2CCCC2)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is OJYTXKYXNLANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-12(9-17-8-11-4-2-3-5-11)10-18(13,14)6-7-19(12,15)16/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide?
2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 308.42 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).