2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane

C14H28O4S2 — CID 86070797

IUPAC2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane
SMILESCOCOCCCC1(CCC(OC)OC)SCCCS1
InChIInChI=1S/C14H28O4S2/c1-15-12-18-9-4-7-14(19-10-5-11-20-14)8-6-13(16-2)17-3/h13H,4-12H2,1-3H3
InChIKeyVKBVXBCXNJLUND-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.35
Rot. Bonds11

About 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane

2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane (PubChem CID 86070797) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane.

Molecular Properties

Compound Name2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane
PubChem CID86070797
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Name2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane
SMILESCOCOCCCC1(CCC(OC)OC)SCCCS1
InChIInChI=1S/C14H28O4S2/c1-15-12-18-9-4-7-14(19-10-5-11-20-14)8-6-13(16-2)17-3/h13H,4-12H2,1-3H3
InChIKeyVKBVXBCXNJLUND-UHFFFAOYSA-N
XLogP3.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-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

2,2-Bis(2,2-dimethoxyethyl)-1,3-dithiane
CID 14197976
2-Propyl-2-(11,13-dioxatetradecyl)-1,3-dithiane
CID 85907343
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
CID 134937331
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
2-Butyl-2-[8-(methoxymethoxy)octyl]-1,3-dithiane
CID 10521721
2-[9-(Methoxymethoxy)nonyl]-2-propyl-1,3-dithiane
CID 10569769
2-Butyl-2-[6-(methoxymethoxy)hexyl]-1,3-dithiane
CID 10892575
2-[2-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11638375
2-(2,2-Dimethoxyethyl)-2-(2,2-dimethoxypropyl)-1,3-dithiane
CID 14198000
2-(2,2-Dimethoxybutyl)-2-(2,2-dimethoxyethyl)-1,3-dithiane
CID 14198001
2-[7,7,7-Tris(methylsulfanyl)heptoxy]oxane
CID 54415301
S-[(3R,4S,5R,6S)-4,5-bis(acetylsulfanyl)-6-heptoxyoxan-3-yl] ethanethioate
CID 88725846

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane?
The IUPAC name of 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane (CID 86070797) is 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane.
What is the SMILES notation for 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane?
The canonical SMILES for 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane is COCOCCCC1(CCC(OC)OC)SCCCS1.
What is the InChIKey of 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane?
The InChIKey is VKBVXBCXNJLUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-15-12-18-9-4-7-14(19-10-5-11-20-14)8-6-13(16-2)17-3/h13H,4-12H2,1-3H3.
What are the key properties of 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane?
2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane has a molecular weight of 324.51 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane is sourced from PubChem (CID 86070797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).