2-(4-propylcyclohexylidene)-1,3-dithiane

C13H22S2 — CID 20802024

IUPAC2-(4-propylcyclohexylidene)-1,3-dithiane
SMILESCCCC1CCC(=C2SCCCS2)CC1
InChIInChI=1S/C13H22S2/c1-2-4-11-5-7-12(8-6-11)13-14-9-3-10-15-13/h11H,2-10H2,1H3
InChIKeyHIHPEHMRIILPCR-UHFFFAOYSA-N
MW242.45 g/mol
LogP5.06
Rot. Bonds2

About 2-(4-propylcyclohexylidene)-1,3-dithiane

2-(4-propylcyclohexylidene)-1,3-dithiane (PubChem CID 20802024) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-(4-propylcyclohexylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-propylcyclohexylidene)-1,3-dithiane
PubChem CID20802024
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-(4-propylcyclohexylidene)-1,3-dithiane
SMILESCCCC1CCC(=C2SCCCS2)CC1
InChIInChI=1S/C13H22S2/c1-2-4-11-5-7-12(8-6-11)13-14-9-3-10-15-13/h11H,2-10H2,1H3
InChIKeyHIHPEHMRIILPCR-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylcyclohexylidene)-1,3-dithiane?
The IUPAC name of 2-(4-propylcyclohexylidene)-1,3-dithiane (CID 20802024) is 2-(4-propylcyclohexylidene)-1,3-dithiane.
What is the SMILES notation for 2-(4-propylcyclohexylidene)-1,3-dithiane?
The canonical SMILES for 2-(4-propylcyclohexylidene)-1,3-dithiane is CCCC1CCC(=C2SCCCS2)CC1.
What is the InChIKey of 2-(4-propylcyclohexylidene)-1,3-dithiane?
The InChIKey is HIHPEHMRIILPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S2/c1-2-4-11-5-7-12(8-6-11)13-14-9-3-10-15-13/h11H,2-10H2,1H3.
What are the key properties of 2-(4-propylcyclohexylidene)-1,3-dithiane?
2-(4-propylcyclohexylidene)-1,3-dithiane has a molecular weight of 242.45 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylcyclohexylidene)-1,3-dithiane is sourced from PubChem (CID 20802024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).