2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane

C14H18O2S2 — CID 14809972

IUPAC2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane
SMILESCC1(C2(c3ccccc3)OCCO2)SCCCS1
InChIInChI=1S/C14H18O2S2/c1-13(17-10-5-11-18-13)14(15-8-9-16-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyPUGOZQJCPROJNX-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.47
Rot. Bonds2

About 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane

2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane (PubChem CID 14809972) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane
PubChem CID14809972
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane
SMILESCC1(C2(c3ccccc3)OCCO2)SCCCS1
InChIInChI=1S/C14H18O2S2/c1-13(17-10-5-11-18-13)14(15-8-9-16-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyPUGOZQJCPROJNX-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane?
The IUPAC name of 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane (CID 14809972) is 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane.
What is the SMILES notation for 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane?
The canonical SMILES for 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane is CC1(C2(c3ccccc3)OCCO2)SCCCS1.
What is the InChIKey of 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane?
The InChIKey is PUGOZQJCPROJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-13(17-10-5-11-18-13)14(15-8-9-16-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane?
2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane has a molecular weight of 282.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dithian-2-yl)-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 14809972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).