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

C12H20O3S2 — CID 176604236

IUPAC2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(COC=C2CCCC2)CS(=O)CCS1=O
InChIInChI=1S/C12H20O3S2/c1-12(10-16(13)6-7-17(12)14)9-15-8-11-4-2-3-5-11/h8H,2-7,9-10H2,1H3
InChIKeyFOBDXRCNOKMUIA-UHFFFAOYSA-N
MW276.42 g/mol
LogP1.73
Rot. Bonds3

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

2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide (PubChem CID 176604236) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
PubChem CID176604236
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(COC=C2CCCC2)CS(=O)CCS1=O
InChIInChI=1S/C12H20O3S2/c1-12(10-16(13)6-7-17(12)14)9-15-8-11-4-2-3-5-11/h8H,2-7,9-10H2,1H3
InChIKeyFOBDXRCNOKMUIA-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176604961
2-(cyclohexylidenemethoxymethyl)-2-methylthiolane 1-oxide
CID 176604351
3-(cyclohexylidenemethoxymethyl)-3-methylthiane 1-oxide
CID 176603125
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1-oxide
CID 176605172
2-[2-(cyclopentylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176605208
3-(cyclopentylidenemethoxymethyl)-3-methylthietane
CID 176603708
4-(cyclopentylidenemethoxymethyl)-4-methylthiane 1,1-dioxide
CID 176603248
2-(cyclopentylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176604994
2-[2-(cyclopentylidenemethoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603245
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703
2-(cyclohexylidenemethoxymethyl)-2-methylthiane
CID 176605246
2-(cyclopentylidenemethoxymethyl)thiirane 1-oxide
CID 176603763

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide (CID 176604236) is 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide is CC1(COC=C2CCCC2)CS(=O)CCS1=O.
What is the InChIKey of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
The InChIKey is FOBDXRCNOKMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-12(10-16(13)6-7-17(12)14)9-15-8-11-4-2-3-5-11/h8H,2-7,9-10H2,1H3.
What are the key properties of 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide?
2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide has a molecular weight of 276.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176604236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).