2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide

C13H22O3S2 — CID 176603226

IUPAC2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(CCOC=C2CCCC2)CS(=O)CCS1=O
InChIInChI=1S/C13H22O3S2/c1-13(11-17(14)8-9-18(13)15)6-7-16-10-12-4-2-3-5-12/h10H,2-9,11H2,1H3
InChIKeyCUHJWZWIWLPCRX-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide

2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide (PubChem CID 176603226) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide.

Molecular Properties

Compound Name2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
PubChem CID176603226
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Name2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
SMILESCC1(CCOC=C2CCCC2)CS(=O)CCS1=O
InChIInChI=1S/C13H22O3S2/c1-13(11-17(14)8-9-18(13)15)6-7-16-10-12-4-2-3-5-12/h10H,2-9,11H2,1H3
InChIKeyCUHJWZWIWLPCRX-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane
CID 176602957
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
4-[2-(Cyclopentylidenemethoxy)ethyl]-4-methylthiane 1,1-dioxide
CID 176603101
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
4-(Cyclopentylidenemethoxymethyl)thiane 1,1-dioxide
CID 176603172
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
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-(Cyclopentylidenemethoxymethyl)-2-ethylthiane 1-oxide
CID 176603284

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide?
The IUPAC name of 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide (CID 176603226) is 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide.
What is the SMILES notation for 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide?
The canonical SMILES for 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide is CC1(CCOC=C2CCCC2)CS(=O)CCS1=O.
What is the InChIKey of 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide?
The InChIKey is CUHJWZWIWLPCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-13(11-17(14)8-9-18(13)15)6-7-16-10-12-4-2-3-5-12/h10H,2-9,11H2,1H3.
What are the key properties of 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide?
2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide has a molecular weight of 290.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide is sourced from PubChem (CID 176603226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).