2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide

C16H30O2S — CID 176603128

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1=O
InChIInChI=1S/C16H30O2S/c1-4-16(11-9-12-18-14-15(2)3)10-7-5-6-8-13-19(16)17/h14H,4-13H2,1-3H3
InChIKeyJGCHVSTXEDLBTC-UHFFFAOYSA-N
MW286.48 g/mol
LogP4.57
Rot. Bonds6

About 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide (PubChem CID 176603128) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
PubChem CID176603128
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCCCCCS1=O
InChIInChI=1S/C16H30O2S/c1-4-16(11-9-12-18-14-15(2)3)10-7-5-6-8-13-19(16)17/h14H,4-13H2,1-3H3
InChIKeyJGCHVSTXEDLBTC-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1-oxide
CID 176603176
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-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide (CID 176603128) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide is CCC1(CCCOC=C(C)C)CCCCCCS1=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide?
The InChIKey is JGCHVSTXEDLBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S/c1-4-16(11-9-12-18-14-15(2)3)10-7-5-6-8-13-19(16)17/h14H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide has a molecular weight of 286.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide is sourced from PubChem (CID 176603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).