2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane

C13H22OS2 — CID 176603107

IUPAC2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane
SMILESC(OCCC1CSCCS1)=C1CCCCC1
InChIInChI=1S/C13H22OS2/c1-2-4-12(5-3-1)10-14-7-6-13-11-15-8-9-16-13/h10,13H,1-9,11H2
InChIKeyOQKHDFSLEFFMRD-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.09
Rot. Bonds4

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

2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane (PubChem CID 176603107) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane.

Molecular Properties

Compound Name2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane
PubChem CID176603107
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane
SMILESC(OCCC1CSCCS1)=C1CCCCC1
InChIInChI=1S/C13H22OS2/c1-2-4-12(5-3-1)10-14-7-6-13-11-15-8-9-16-13/h10,13H,1-9,11H2
InChIKeyOQKHDFSLEFFMRD-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.09
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

(4Z)-4-(methoxymethylidene)-2-methylthiane
CID 90036675
4-(Methoxymethylidene)-2-methylthiane
CID 90036676
2-[2-[2-(Thian-2-yl)ethenoxy]ethenyl]thiane
CID 139957173
2-(Cyclopentylidenemethoxymethyl)-2-methyl-1,4-dithiane
CID 176602957
4-[2-(Cyclohexylidenemethoxy)ethyl]-4-methylthiane
CID 176603064
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603185
2-[3-(Cyclohexylidenemethoxy)propyl]-1,4-dithiane
CID 176603296
2-(Cyclohexylidenemethoxymethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176603305
2-[2-(Cyclohexylidenemethoxy)ethyl]thiirane
CID 176603366
2-(Cyclopentylidenemethoxymethyl)-2-ethyl-1,4-dithiane
CID 176603376
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methyl-1,4-dithiane
CID 176603396
2-(Cyclohexylidenemethoxymethyl)-1,4-dithiane 1,4-dioxide
CID 176603415

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane?
The IUPAC name of 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane (CID 176603107) is 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane.
What is the SMILES notation for 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane?
The canonical SMILES for 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane is C(OCCC1CSCCS1)=C1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane?
The InChIKey is OQKHDFSLEFFMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS2/c1-2-4-12(5-3-1)10-14-7-6-13-11-15-8-9-16-13/h10,13H,1-9,11H2.
What are the key properties of 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane?
2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane has a molecular weight of 258.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylidenemethoxy)ethyl]-1,4-dithiane is sourced from PubChem (CID 176603107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).