2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane

C19H22O2S2 — CID 19989573

IUPAC2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane
SMILESCC1(c2ccc(OCCOc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C19H22O2S2/c1-19(22-14-5-15-23-19)16-8-10-18(11-9-16)21-13-12-20-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3
InChIKeyXCRICWIVLCMFEQ-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.19
Rot. Bonds6

About 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane

2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane (PubChem CID 19989573) has the molecular formula C19H22O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane
PubChem CID19989573
Molecular FormulaC19H22O2S2
Molecular Weight346.52 g/mol
Exact Mass346.11
IUPAC Name2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane
SMILESCC1(c2ccc(OCCOc3ccccc3)cc2)SCCCS1
InChIInChI=1S/C19H22O2S2/c1-19(22-14-5-15-23-19)16-8-10-18(11-9-16)21-13-12-20-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3
InChIKeyXCRICWIVLCMFEQ-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'}

Analyze 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[3-(2-phenoxyethoxy)phenyl]-1,3-dithiane
CID 19989676
benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
CID 102480888
2-phenoxyethylmercury
CID 163598363
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
9-methyl-9-[4-[2-[4-(9-methylfluoren-9-yl)phenoxy]ethoxy]phenyl]fluorene
CID 121288776
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
dimethyl-[4-(2-phenoxyethoxy)phenyl]borane
CID 58429994
1-(2-phenoxyethoxymethyl)cyclohexan-1-amine
CID 64573978
N-(2-phenoxyethoxy)methanamine
CID 117126931
2,2,4,4-tetramethyl-1-(2-phenoxyethyl)phosphetane
CID 21300070
CID 58544227
CID 58544227
CID 161224902
CID 161224902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The IUPAC name of 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane (CID 19989573) is 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane.
What is the SMILES notation for 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The canonical SMILES for 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane is CC1(c2ccc(OCCOc3ccccc3)cc2)SCCCS1.
What is the InChIKey of 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
The InChIKey is XCRICWIVLCMFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S2/c1-19(22-14-5-15-23-19)16-8-10-18(11-9-16)21-13-12-20-17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 2-methyl-2-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane?
2-methyl-2-[4-(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-[4-(2-phenoxyethoxy)phenyl]-1,3-dithiane is sourced from PubChem (CID 19989573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).