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

C16H32O2S2 — CID 15731241

IUPAC2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane
SMILESCCCCCCC(CC1SCCCS1)OC(C)(C)OC
InChIInChI=1S/C16H32O2S2/c1-5-6-7-8-10-14(18-16(2,3)17-4)13-15-19-11-9-12-20-15/h14-15H,5-13H2,1-4H3
InChIKeyBYEYYRJIMXJAKP-UHFFFAOYSA-N
MW320.56 g/mol
LogP5.31
Rot. Bonds10

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

2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane (PubChem CID 15731241) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane
PubChem CID15731241
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Name2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane
SMILESCCCCCCC(CC1SCCCS1)OC(C)(C)OC
InChIInChI=1S/C16H32O2S2/c1-5-6-7-8-10-14(18-16(2,3)17-4)13-15-19-11-9-12-20-15/h14-15H,5-13H2,1-4H3
InChIKeyBYEYYRJIMXJAKP-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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
(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
CID 135030978
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
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-(11-Dodecan-3-ylsulfanylundecyl)oxane
CID 23326557
2-(11-Nonylsulfanylundecyl)oxane
CID 23326567
2-(9-Nonan-2-ylsulfanylnonyl)oxane
CID 23326576
14-(Oxan-2-yl)tetradecyl-dipropylsulfanium
CID 23326582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane?
The IUPAC name of 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane (CID 15731241) is 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane.
What is the SMILES notation for 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane?
The canonical SMILES for 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane is CCCCCCC(CC1SCCCS1)OC(C)(C)OC.
What is the InChIKey of 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane?
The InChIKey is BYEYYRJIMXJAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S2/c1-5-6-7-8-10-14(18-16(2,3)17-4)13-15-19-11-9-12-20-15/h14-15H,5-13H2,1-4H3.
What are the key properties of 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane?
2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane has a molecular weight of 320.56 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxypropan-2-yloxy)octyl]-1,3-dithiane is sourced from PubChem (CID 15731241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).