2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane

C17H30OS — CID 176603603

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCS1
InChIInChI=1S/C17H30OS/c1-2-17(11-6-7-14-19-17)12-8-13-18-15-16-9-4-3-5-10-16/h15H,2-14H2,1H3
InChIKeyXJDPRLACZZRRIR-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.70
Rot. Bonds6

About 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane

2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane (PubChem CID 176603603) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane
PubChem CID176603603
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane
SMILESCCC1(CCCOC=C2CCCCC2)CCCCS1
InChIInChI=1S/C17H30OS/c1-2-17(11-6-7-14-19-17)12-8-13-18-15-16-9-4-3-5-10-16/h15H,2-14H2,1H3
InChIKeyXJDPRLACZZRRIR-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.70
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'}

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Related Compounds

3-[3-(Cyclohexylidenemethoxy)propyl]-3-ethylthiane 1-oxide
CID 176602905
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602911
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiolane
CID 176602956
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethylthiane 1-oxide
CID 176602962
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiepane 1-oxide
CID 176603140
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane
CID 176603242
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
3-[3-(Cyclopentylidenemethoxy)propyl]-3-ethylthiane
CID 176603254

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane (CID 176603603) is 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane is CCC1(CCCOC=C2CCCCC2)CCCCS1.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane?
The InChIKey is XJDPRLACZZRRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-2-17(11-6-7-14-19-17)12-8-13-18-15-16-9-4-3-5-10-16/h15H,2-14H2,1H3.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane?
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane has a molecular weight of 282.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiane is sourced from PubChem (CID 176603603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).