2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane

C14H24OS2 — CID 176603296

IUPAC2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane
SMILESC(OCCCC1CSCCS1)=C1CCCCC1
InChIInChI=1S/C14H24OS2/c1-2-5-13(6-3-1)11-15-8-4-7-14-12-16-9-10-17-14/h11,14H,1-10,12H2
InChIKeyGIYZXABPDXSOKB-UHFFFAOYSA-N
MW272.48 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane

2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane (PubChem CID 176603296) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane.

Molecular Properties

Compound Name2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane
PubChem CID176603296
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane
SMILESC(OCCCC1CSCCS1)=C1CCCCC1
InChIInChI=1S/C14H24OS2/c1-2-5-13(6-3-1)11-15-8-4-7-14-12-16-9-10-17-14/h11,14H,1-10,12H2
InChIKeyGIYZXABPDXSOKB-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 54.48
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-Cyclohexylsulfanyl-3-methylideneoxane
CID 153747426
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
2-[2-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane
CID 176603107
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-(Cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603305
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-(Cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603415
2-(Cyclohexylidenemethoxymethyl)-2-ethyl-1,4-dithiane 1,4-dioxide
CID 176603470
2-[1-(Cyclohexylidenemethoxy)ethyl]-1,4-dithiane
CID 176603658
2-(Cyclohexylidenemethoxymethyl)thiane 1-oxide
CID 176603729
3-(Cyclohexylidenemethoxymethyl)-3-methylthiane
CID 176603952
2-(Cyclohexylidenemethoxymethyl)thiane
CID 176604025

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane?
The IUPAC name of 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane (CID 176603296) is 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane.
What is the SMILES notation for 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane?
The canonical SMILES for 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane is C(OCCCC1CSCCS1)=C1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane?
The InChIKey is GIYZXABPDXSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS2/c1-2-5-13(6-3-1)11-15-8-4-7-14-12-16-9-10-17-14/h11,14H,1-10,12H2.
What are the key properties of 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane?
2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane has a molecular weight of 272.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylidenemethoxy)propyl]-1,4-dithiane is sourced from PubChem (CID 176603296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).