cyclododecyloxy(phenoxy)methanethione

C19H28O2S — CID 14200393

IUPACcyclododecyloxy(phenoxy)methanethione
SMILESS=C(Oc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C19H28O2S/c22-19(21-18-15-11-8-12-16-18)20-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2
InChIKeyNLFWNYFZFRGNDL-UHFFFAOYSA-N
MW320.50 g/mol
LogP6.04
Rot. Bonds2

About cyclododecyloxy(phenoxy)methanethione

cyclododecyloxy(phenoxy)methanethione (PubChem CID 14200393) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is cyclododecyloxy(phenoxy)methanethione.

Molecular Properties

Compound Namecyclododecyloxy(phenoxy)methanethione
PubChem CID14200393
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Namecyclododecyloxy(phenoxy)methanethione
SMILESS=C(Oc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C19H28O2S/c22-19(21-18-15-11-8-12-16-18)20-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2
InChIKeyNLFWNYFZFRGNDL-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclododecyloxy(phenoxy)methanethione?
The IUPAC name of cyclododecyloxy(phenoxy)methanethione (CID 14200393) is cyclododecyloxy(phenoxy)methanethione.
What is the SMILES notation for cyclododecyloxy(phenoxy)methanethione?
The canonical SMILES for cyclododecyloxy(phenoxy)methanethione is S=C(Oc1ccccc1)OC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyloxy(phenoxy)methanethione?
The InChIKey is NLFWNYFZFRGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c22-19(21-18-15-11-8-12-16-18)20-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-12,15-17H,1-7,9-10,13-14H2.
What are the key properties of cyclododecyloxy(phenoxy)methanethione?
cyclododecyloxy(phenoxy)methanethione has a molecular weight of 320.50 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyloxy(phenoxy)methanethione is sourced from PubChem (CID 14200393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).