5-(3-methoxypropyl)-1,3-dithiane

C8H16OS2 — CID 23386518

IUPAC5-(3-methoxypropyl)-1,3-dithiane
SMILESCOCCCC1CSCSC1
InChIInChI=1S/C8H16OS2/c1-9-4-2-3-8-5-10-7-11-6-8/h8H,2-7H2,1H3
InChIKeyNRLIVBSDDLYRBU-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.47
Rot. Bonds4

About 5-(3-methoxypropyl)-1,3-dithiane

5-(3-methoxypropyl)-1,3-dithiane (PubChem CID 23386518) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-1,3-dithiane.

Molecular Properties

Compound Name5-(3-methoxypropyl)-1,3-dithiane
PubChem CID23386518
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name5-(3-methoxypropyl)-1,3-dithiane
SMILESCOCCCC1CSCSC1
InChIInChI=1S/C8H16OS2/c1-9-4-2-3-8-5-10-7-11-6-8/h8H,2-7H2,1H3
InChIKeyNRLIVBSDDLYRBU-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3-methoxypropyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-1,3-dithiane?
The IUPAC name of 5-(3-methoxypropyl)-1,3-dithiane (CID 23386518) is 5-(3-methoxypropyl)-1,3-dithiane.
What is the SMILES notation for 5-(3-methoxypropyl)-1,3-dithiane?
The canonical SMILES for 5-(3-methoxypropyl)-1,3-dithiane is COCCCC1CSCSC1.
What is the InChIKey of 5-(3-methoxypropyl)-1,3-dithiane?
The InChIKey is NRLIVBSDDLYRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-9-4-2-3-8-5-10-7-11-6-8/h8H,2-7H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-1,3-dithiane?
5-(3-methoxypropyl)-1,3-dithiane has a molecular weight of 192.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-1,3-dithiane is sourced from PubChem (CID 23386518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).