2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide

C16H28O3S — CID 176603857

IUPAC2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide
SMILESO=S1(=O)CCCCCCC1CCCOC=C1CCCC1
InChIInChI=1S/C16H28O3S/c17-20(18)13-6-2-1-3-10-16(20)11-7-12-19-14-15-8-4-5-9-15/h14,16H,1-13H2
InChIKeyBHHBXKPNIPFHNR-UHFFFAOYSA-N
MW300.46 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide

2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide (PubChem CID 176603857) has the molecular formula C16H28O3S and a molecular weight of 300.46 g/mol. Its IUPAC name is 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide
PubChem CID176603857
Molecular FormulaC16H28O3S
Molecular Weight300.46 g/mol
Exact Mass300.18
IUPAC Name2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide
SMILESO=S1(=O)CCCCCCC1CCCOC=C1CCCC1
InChIInChI=1S/C16H28O3S/c17-20(18)13-6-2-1-3-10-16(20)11-7-12-19-14-15-8-4-5-9-15/h14,16H,1-13H2
InChIKeyBHHBXKPNIPFHNR-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 53.99
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

3-[3-(Cyclopentylidenemethoxy)propyl]thiepane 1,1-dioxide
CID 176603080
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
2-(Cyclohexylidenemethoxymethyl)thiocane 1-oxide
CID 176603347
2-[3-(Cyclopentylidenemethoxy)propyl]thiocane 1-oxide
CID 176603359
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane 1-oxide
CID 176603478
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane 1-oxide
CID 176603483
2-[2-(Cyclopentylidenemethoxy)ethyl]thiane 1,1-dioxide
CID 176603576
2-(Cyclopentylidenemethoxymethyl)thiocane 1,1-dioxide
CID 176603597
2-[3-(Cyclopentylidenemethoxy)propyl]thiolane 1-oxide
CID 176603827
2-(Cyclopentylidenemethoxymethyl)thiepane 1,1-dioxide
CID 176603864

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide?
The IUPAC name of 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide (CID 176603857) is 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide.
What is the SMILES notation for 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide?
The canonical SMILES for 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide is O=S1(=O)CCCCCCC1CCCOC=C1CCCC1.
What is the InChIKey of 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide?
The InChIKey is BHHBXKPNIPFHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3S/c17-20(18)13-6-2-1-3-10-16(20)11-7-12-19-14-15-8-4-5-9-15/h14,16H,1-13H2.
What are the key properties of 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide?
2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide has a molecular weight of 300.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylidenemethoxy)propyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).