2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane

C26H42OS3 — CID 11213502

IUPAC2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
SMILESCCCC[C@H](C)C[C@H](C)CC1(C[C@H]2CSC[C@@H]2OCc2ccccc2)SCCCS1
InChIInChI=1S/C26H42OS3/c1-4-5-10-21(2)15-22(3)16-26(29-13-9-14-30-26)17-24-19-28-20-25(24)27-18-23-11-7-6-8-12-23/h6-8,11-12,21-22,24-25H,4-5,9-10,13-20H2,1-3H3/t21-,22-,24-,25-/m0/s1
InChIKeyOEYOKKKWSLFEIW-TWVZQSRDSA-N
MW466.82 g/mol
LogP8.13
Rot. Bonds12

About 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane

2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane (PubChem CID 11213502) has the molecular formula C26H42OS3 and a molecular weight of 466.82 g/mol. Its IUPAC name is 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
PubChem CID11213502
Molecular FormulaC26H42OS3
Molecular Weight466.82 g/mol
Exact Mass466.24
IUPAC Name2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
SMILESCCCC[C@H](C)C[C@H](C)CC1(C[C@H]2CSC[C@@H]2OCc2ccccc2)SCCCS1
InChIInChI=1S/C26H42OS3/c1-4-5-10-21(2)15-22(3)16-26(29-13-9-14-30-26)17-24-19-28-20-25(24)27-18-23-11-7-6-8-12-23/h6-8,11-12,21-22,24-25H,4-5,9-10,13-20H2,1-3H3/t21-,22-,24-,25-/m0/s1
InChIKeyOEYOKKKWSLFEIW-TWVZQSRDSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-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-Phenyl-1,3-oxathiolane
CID 97797
2-Methyl-2-phenyl-1,3-oxathiolane
CID 101132
2H-Thiopyranium, tetrahydro-4-(diphenylmethoxy)-1-methyl-, iodide
CID 3087759
2,2-Diphenyl-1,3-oxathiolane
CID 11096799
[Ethoxy(ethylsulfanyl)methyl]benzene
CID 15744334
5-(Phenylmethoxymethyl)-1,3-oxathiolane-2-thione
CID 23437394
2-(Phenylmethoxymethyl)-1,3-dithiolane
CID 10242821
(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane
CID 11219910
(2R,4S,5R)-5-methyl-2-phenyl-1,4-oxathiane 4-oxide
CID 11481241
Yvrgtxfivrmmms-uhfffaoysa-
CID 12124046
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
15-Phenyl-14-oxa-1,5,9,13-tetrathiadispiro[5.1.58.26]pentadecane
CID 14508427

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane?
The IUPAC name of 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane (CID 11213502) is 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane is CCCC[C@H](C)C[C@H](C)CC1(C[C@H]2CSC[C@@H]2OCc2ccccc2)SCCCS1.
What is the InChIKey of 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane?
The InChIKey is OEYOKKKWSLFEIW-TWVZQSRDSA-N. The full InChI is InChI=1S/C26H42OS3/c1-4-5-10-21(2)15-22(3)16-26(29-13-9-14-30-26)17-24-19-28-20-25(24)27-18-23-11-7-6-8-12-23/h6-8,11-12,21-22,24-25H,4-5,9-10,13-20H2,1-3H3/t21-,22-,24-,25-/m0/s1.
What are the key properties of 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane?
2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane has a molecular weight of 466.82 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane is sourced from PubChem (CID 11213502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).