3-(cyclopentylidenemethoxymethyl)-3-methylthiane

C13H22OS — CID 176604194

IUPAC3-(cyclopentylidenemethoxymethyl)-3-methylthiane
SMILESCC1(COC=C2CCCC2)CCCSC1
InChIInChI=1S/C13H22OS/c1-13(7-4-8-15-11-13)10-14-9-12-5-2-3-6-12/h9H,2-8,10-11H2,1H3
InChIKeyKZEQERZKARZDKD-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds3

About 3-(cyclopentylidenemethoxymethyl)-3-methylthiane

3-(cyclopentylidenemethoxymethyl)-3-methylthiane (PubChem CID 176604194) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 3-(cyclopentylidenemethoxymethyl)-3-methylthiane.

Molecular Properties

Compound Name3-(cyclopentylidenemethoxymethyl)-3-methylthiane
PubChem CID176604194
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name3-(cyclopentylidenemethoxymethyl)-3-methylthiane
SMILESCC1(COC=C2CCCC2)CCCSC1
InChIInChI=1S/C13H22OS/c1-13(7-4-8-15-11-13)10-14-9-12-5-2-3-6-12/h9H,2-8,10-11H2,1H3
InChIKeyKZEQERZKARZDKD-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Methyl-4-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602960
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
4-[2-(Cyclopentylidenemethoxy)ethyl]-4-methylthiane 1,1-dioxide
CID 176603101
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiane 1-oxide
CID 176603126
4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethylthiane
CID 176603158
3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiolane
CID 176603177
3-(Cyclopentylidenemethoxymethyl)-3-ethylthiane 1-oxide
CID 176603214
3-(Cyclopentylidenemethoxymethyl)-3-methylthiane 1,1-dioxide
CID 176603237
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254
4-(Cyclopentylidenemethoxymethyl)thiane
CID 176603291
3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthietane
CID 176603303

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylidenemethoxymethyl)-3-methylthiane?
The IUPAC name of 3-(cyclopentylidenemethoxymethyl)-3-methylthiane (CID 176604194) is 3-(cyclopentylidenemethoxymethyl)-3-methylthiane.
What is the SMILES notation for 3-(cyclopentylidenemethoxymethyl)-3-methylthiane?
The canonical SMILES for 3-(cyclopentylidenemethoxymethyl)-3-methylthiane is CC1(COC=C2CCCC2)CCCSC1.
What is the InChIKey of 3-(cyclopentylidenemethoxymethyl)-3-methylthiane?
The InChIKey is KZEQERZKARZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-13(7-4-8-15-11-13)10-14-9-12-5-2-3-6-12/h9H,2-8,10-11H2,1H3.
What are the key properties of 3-(cyclopentylidenemethoxymethyl)-3-methylthiane?
3-(cyclopentylidenemethoxymethyl)-3-methylthiane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylidenemethoxymethyl)-3-methylthiane is sourced from PubChem (CID 176604194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).