2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane

C12H24O3S2 — CID 15731243

IUPAC2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane
SMILESCOCC(CC1SCCCS1)OC(C)(C)OC
InChIInChI=1S/C12H24O3S2/c1-12(2,14-4)15-10(9-13-3)8-11-16-6-5-7-17-11/h10-11H,5-9H2,1-4H3
InChIKeyNXEMABNZXGAVPD-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.99
Rot. Bonds7

About 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane

2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane (PubChem CID 15731243) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane
PubChem CID15731243
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane
SMILESCOCC(CC1SCCCS1)OC(C)(C)OC
InChIInChI=1S/C12H24O3S2/c1-12(2,14-4)15-10(9-13-3)8-11-16-6-5-7-17-11/h10-11H,5-9H2,1-4H3
InChIKeyNXEMABNZXGAVPD-UHFFFAOYSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane?
The IUPAC name of 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane (CID 15731243) is 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane.
What is the SMILES notation for 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane?
The canonical SMILES for 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane is COCC(CC1SCCCS1)OC(C)(C)OC.
What is the InChIKey of 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane?
The InChIKey is NXEMABNZXGAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-12(2,14-4)15-10(9-13-3)8-11-16-6-5-7-17-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane?
2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane has a molecular weight of 280.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(2-methoxypropan-2-yloxy)propyl]-1,3-dithiane is sourced from PubChem (CID 15731243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).