2,2-bis(2,2-diethoxyethyl)-1,3-dithiane

C16H32O4S2 — CID 14197977

IUPAC2,2-bis(2,2-diethoxyethyl)-1,3-dithiane
SMILESCCOC(CC1(CC(OCC)OCC)SCCCS1)OCC
InChIInChI=1S/C16H32O4S2/c1-5-17-14(18-6-2)12-16(21-10-9-11-22-16)13-15(19-7-3)20-8-4/h14-15H,5-13H2,1-4H3
InChIKeyININRVLKCVJSKY-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.13
Rot. Bonds12

About 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane

2,2-bis(2,2-diethoxyethyl)-1,3-dithiane (PubChem CID 14197977) has the molecular formula C16H32O4S2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2,2-bis(2,2-diethoxyethyl)-1,3-dithiane
PubChem CID14197977
Molecular FormulaC16H32O4S2
Molecular Weight352.56 g/mol
Exact Mass352.17
IUPAC Name2,2-bis(2,2-diethoxyethyl)-1,3-dithiane
SMILESCCOC(CC1(CC(OCC)OCC)SCCCS1)OCC
InChIInChI=1S/C16H32O4S2/c1-5-17-14(18-6-2)12-16(21-10-9-11-22-16)13-15(19-7-3)20-8-4/h14-15H,5-13H2,1-4H3
InChIKeyININRVLKCVJSKY-UHFFFAOYSA-N
XLogP4.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclobutyl)-N-(2,2-diethoxyethyl)acetamide
CID 79853724
(1S)-2-[2-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-1,3-dithian-2-yl]-1-(4-methylphenyl)ethanol
CID 135068812
1-(2,2-diethoxyethoxymethyl)cyclopentan-1-amine
CID 115486754
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
CID 102311898
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
potassium 3,3-diethoxypropan-1-olate
CID 23688415
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
CID 57451317
CID 57451317
cyclopropane;diethoxymethanamine
CID 67531002
cyclopropane;1,1-diethoxyethane
CID 67020569
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane?
The IUPAC name of 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane (CID 14197977) is 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane?
The canonical SMILES for 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane is CCOC(CC1(CC(OCC)OCC)SCCCS1)OCC.
What is the InChIKey of 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane?
The InChIKey is ININRVLKCVJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4S2/c1-5-17-14(18-6-2)12-16(21-10-9-11-22-16)13-15(19-7-3)20-8-4/h14-15H,5-13H2,1-4H3.
What are the key properties of 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane?
2,2-bis(2,2-diethoxyethyl)-1,3-dithiane has a molecular weight of 352.56 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2-diethoxyethyl)-1,3-dithiane is sourced from PubChem (CID 14197977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).