2-(3-methoxypropyl)-2-methyl-1,3-dithiane

C9H18OS2 — CID 15938025

IUPAC2-(3-methoxypropyl)-2-methyl-1,3-dithiane
SMILESCOCCCC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-9(5-3-6-10-2)11-7-4-8-12-9/h3-8H2,1-2H3
InChIKeyXBWRSENCQULPEA-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.00
Rot. Bonds4

About 2-(3-methoxypropyl)-2-methyl-1,3-dithiane

2-(3-methoxypropyl)-2-methyl-1,3-dithiane (PubChem CID 15938025) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-(3-methoxypropyl)-2-methyl-1,3-dithiane
PubChem CID15938025
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-(3-methoxypropyl)-2-methyl-1,3-dithiane
SMILESCOCCCC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-9(5-3-6-10-2)11-7-4-8-12-9/h3-8H2,1-2H3
InChIKeyXBWRSENCQULPEA-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-2-methyl-1,3-dithiane?
The IUPAC name of 2-(3-methoxypropyl)-2-methyl-1,3-dithiane (CID 15938025) is 2-(3-methoxypropyl)-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-(3-methoxypropyl)-2-methyl-1,3-dithiane?
The canonical SMILES for 2-(3-methoxypropyl)-2-methyl-1,3-dithiane is COCCCC1(C)SCCCS1.
What is the InChIKey of 2-(3-methoxypropyl)-2-methyl-1,3-dithiane?
The InChIKey is XBWRSENCQULPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-9(5-3-6-10-2)11-7-4-8-12-9/h3-8H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-2-methyl-1,3-dithiane?
2-(3-methoxypropyl)-2-methyl-1,3-dithiane has a molecular weight of 206.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-2-methyl-1,3-dithiane is sourced from PubChem (CID 15938025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).