5-methylidene-2,2-diphenoxy-1,3-dithiane

C17H16O2S2 — CID 100951085

IUPAC5-methylidene-2,2-diphenoxy-1,3-dithiane
SMILESC=C1CSC(Oc2ccccc2)(Oc2ccccc2)SC1
InChIInChI=1S/C17H16O2S2/c1-14-12-20-17(21-13-14,18-15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,1,12-13H2
InChIKeyBEZQZWLUIXRFNI-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.79
Rot. Bonds4

About 5-methylidene-2,2-diphenoxy-1,3-dithiane

5-methylidene-2,2-diphenoxy-1,3-dithiane (PubChem CID 100951085) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-methylidene-2,2-diphenoxy-1,3-dithiane.

Molecular Properties

Compound Name5-methylidene-2,2-diphenoxy-1,3-dithiane
PubChem CID100951085
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name5-methylidene-2,2-diphenoxy-1,3-dithiane
SMILESC=C1CSC(Oc2ccccc2)(Oc2ccccc2)SC1
InChIInChI=1S/C17H16O2S2/c1-14-12-20-17(21-13-14,18-15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,1,12-13H2
InChIKeyBEZQZWLUIXRFNI-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-phenoxy-2-phenylpiperidine
CID 141037320
tri(113C)cyclohexatrienyl phosphite
CID 101432390
triphenyl phosphite
CID 7540
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CID 174407047

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2,2-diphenoxy-1,3-dithiane?
The IUPAC name of 5-methylidene-2,2-diphenoxy-1,3-dithiane (CID 100951085) is 5-methylidene-2,2-diphenoxy-1,3-dithiane.
What is the SMILES notation for 5-methylidene-2,2-diphenoxy-1,3-dithiane?
The canonical SMILES for 5-methylidene-2,2-diphenoxy-1,3-dithiane is C=C1CSC(Oc2ccccc2)(Oc2ccccc2)SC1.
What is the InChIKey of 5-methylidene-2,2-diphenoxy-1,3-dithiane?
The InChIKey is BEZQZWLUIXRFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S2/c1-14-12-20-17(21-13-14,18-15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,1,12-13H2.
What are the key properties of 5-methylidene-2,2-diphenoxy-1,3-dithiane?
5-methylidene-2,2-diphenoxy-1,3-dithiane has a molecular weight of 316.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2,2-diphenoxy-1,3-dithiane is sourced from PubChem (CID 100951085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).