3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide

C16H28O3S — CID 176604106

IUPAC3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide
SMILESCC1(CCOC=C2CCCC2)CCCCCS(=O)(=O)C1
InChIInChI=1S/C16H28O3S/c1-16(9-5-2-6-12-20(17,18)14-16)10-11-19-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3
InChIKeyXBUAYPGFELGSIM-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.85
Rot. Bonds4

About 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide

3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide (PubChem CID 176604106) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide
PubChem CID176604106
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide
SMILESCC1(CCOC=C2CCCC2)CCCCCS(=O)(=O)C1
InChIInChI=1S/C16H28O3S/c1-16(9-5-2-6-12-20(17,18)14-16)10-11-19-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3
InChIKeyXBUAYPGFELGSIM-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.85
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-ethylthiepane 1,1-dioxide
CID 176602952
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602962
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-[3-(Cyclopentylidenemethoxy)propyl]thiocane 1-oxide
CID 176603359
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiepane 1-oxide
CID 176603500

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide?
The IUPAC name of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide (CID 176604106) is 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide.
What is the SMILES notation for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide?
The canonical SMILES for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide is CC1(CCOC=C2CCCC2)CCCCCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide?
The InChIKey is XBUAYPGFELGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c1-16(9-5-2-6-12-20(17,18)14-16)10-11-19-13-15-7-3-4-8-15/h13H,2-12,14H2,1H3.
What are the key properties of 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide?
3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide has a molecular weight of 300.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylidenemethoxy)ethyl]-3-methylthiocane 1,1-dioxide is sourced from PubChem (CID 176604106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).