2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane

C12H24O3S2 — CID 101152607

IUPAC2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane
SMILESCOCCOCOCC(C)C1(C)SCCCS1
InChIInChI=1S/C12H24O3S2/c1-11(9-15-10-14-6-5-13-3)12(2)16-7-4-8-17-12/h11H,4-10H2,1-3H3
InChIKeyMTCMPYLVPUFCEY-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.85
Rot. Bonds8

About 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane

2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane (PubChem CID 101152607) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane
PubChem CID101152607
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane
SMILESCOCCOCOCC(C)C1(C)SCCCS1
InChIInChI=1S/C12H24O3S2/c1-11(9-15-10-14-6-5-13-3)12(2)16-7-4-8-17-12/h11H,4-10H2,1-3H3
InChIKeyMTCMPYLVPUFCEY-UHFFFAOYSA-N
XLogP2.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane?
The IUPAC name of 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane (CID 101152607) is 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane?
The canonical SMILES for 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane is COCCOCOCC(C)C1(C)SCCCS1.
What is the InChIKey of 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane?
The InChIKey is MTCMPYLVPUFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-11(9-15-10-14-6-5-13-3)12(2)16-7-4-8-17-12/h11H,4-10H2,1-3H3.
What are the key properties of 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane?
2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane has a molecular weight of 280.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethoxymethoxy)propan-2-yl]-2-methyl-1,3-dithiane is sourced from PubChem (CID 101152607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).