(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane

C15H28O3S2 — CID 134937331

IUPAC(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
SMILESCCOC(C)OCCCC1(CC[C@H]2CO2)SCCCS1
InChIInChI=1S/C15H28O3S2/c1-3-16-13(2)17-9-4-7-15(8-6-14-12-18-14)19-10-5-11-20-15/h13-14H,3-12H2,1-2H3/t13?,14-/m0/s1
InChIKeyZMTSIJZDNGXJHT-KZUDCZAMSA-N
MW320.52 g/mol
LogP3.91
Rot. Bonds10

About (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane

(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane (PubChem CID 134937331) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
PubChem CID134937331
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane
SMILESCCOC(C)OCCCC1(CC[C@H]2CO2)SCCCS1
InChIInChI=1S/C15H28O3S2/c1-3-16-13(2)17-9-4-7-15(8-6-14-12-18-14)19-10-5-11-20-15/h13-14H,3-12H2,1-2H3/t13?,14-/m0/s1
InChIKeyZMTSIJZDNGXJHT-KZUDCZAMSA-N
XLogP3.91
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.91
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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-(1-Propan-2-ylsulfanyldecan-3-yloxy)oxane
CID 85696369
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121
2-[2-(2-Methoxypropan-2-yloxy)octyl]-1,3-dithiane
CID 15731241
2-Butyl-2-(2,2-diethoxyethyl)-1,3-dithiane
CID 24977480
(4R,6R)-4-[3-(1,3-dithian-2-yl)propyl]-6-ethyl-2,2-dimethyl-1,3-dioxane
CID 25107816
2-(3,3-Dimethoxypropyl)-2-[3-(methoxymethoxy)propyl]-1,3-dithiane
CID 86070797
9-(Dimethoxymethyl)-10-oxa-1,5-dithiaspiro[5.6]dodecane
CID 101798405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane?
The IUPAC name of (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane (CID 134937331) is (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane.
What is the SMILES notation for (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane?
The canonical SMILES for (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane is CCOC(C)OCCCC1(CC[C@H]2CO2)SCCCS1.
What is the InChIKey of (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane?
The InChIKey is ZMTSIJZDNGXJHT-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-3-16-13(2)17-9-4-7-15(8-6-14-12-18-14)19-10-5-11-20-15/h13-14H,3-12H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane?
(2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane has a molecular weight of 320.52 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-[3-(1-ethoxyethoxy)propyl]-1,3-dithian-2-yl]ethyl]oxirane is sourced from PubChem (CID 134937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).