2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane

C19H22O2S2 — CID 19989676

IUPAC2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane
SMILESCC1(c2cccc(OCCOc3ccccc3)c2)SCCCS1
InChIInChI=1S/C19H22O2S2/c1-19(22-13-6-14-23-19)16-7-5-10-18(15-16)21-12-11-20-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyOOUCFHJLSYDJJV-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.19
Rot. Bonds6

About 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane

2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane (PubChem CID 19989676) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane
PubChem CID19989676
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC Name2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane
SMILESCC1(c2cccc(OCCOc3ccccc3)c2)SCCCS1
InChIInChI=1S/C19H22O2S2/c1-19(22-13-6-14-23-19)16-7-5-10-18(15-16)21-12-11-20-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3
InChIKeyOOUCFHJLSYDJJV-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The IUPAC name of 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane (CID 19989676) is 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane.
What is the SMILES notation for 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The canonical SMILES for 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane is CC1(c2cccc(OCCOc3ccccc3)c2)SCCCS1.
What is the InChIKey of 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The InChIKey is OOUCFHJLSYDJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S2/c1-19(22-13-6-14-23-19)16-7-5-10-18(15-16)21-12-11-20-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11-14H2,1H3.
What are the key properties of 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane has a molecular weight of 346.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane is sourced from PubChem (CID 19989676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).