2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene

C14H26S4 — CID 158435421

IUPAC2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
SMILESC=CCSSCC=C.CCC1CSC(CC)CS1
InChIInChI=1S/C8H16S2.C6H10S2/c1-3-7-5-10-8(4-2)6-9-7;1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3;3-4H,1-2,5-6H2
InChIKeyHCDXXGMJPXSWBI-UHFFFAOYSA-N
MW322.63 g/mol
LogP5.76
Rot. Bonds7

About 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene

2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene (PubChem CID 158435421) has the molecular formula C14H26S4 and a molecular weight of 322.63 g/mol. Its IUPAC name is 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene.

Molecular Properties

Compound Name2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
PubChem CID158435421
Molecular FormulaC14H26S4
Molecular Weight322.63 g/mol
Exact Mass322.09
IUPAC Name2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
SMILESC=CCSSCC=C.CCC1CSC(CC)CS1
InChIInChI=1S/C8H16S2.C6H10S2/c1-3-7-5-10-8(4-2)6-9-7;1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3;3-4H,1-2,5-6H2
InChIKeyHCDXXGMJPXSWBI-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(prop-2-enyldisulfanyl)methyl]thiirane
CID 139841839
3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
CID 14223532
(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
CID 131227250
1,2-bis(prop-2-enyldisulfanyl)propane
CID 14223530
but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
(Z)-1-(prop-2-enyldisulfanyl)prop-1-ene
CID 5352907
(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
CID 132526347
5-prop-2-enylthiolan-3-ol
CID 57044967
[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 57056579
3-ethyl-1-oxido-2-prop-2-enylsulfanylazetidine
CID 88681093
3-(2-ethylsulfanylethylsulfanyl)prop-1-ene
CID 131107230

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene?
The IUPAC name of 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene (CID 158435421) is 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene.
What is the SMILES notation for 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene?
The canonical SMILES for 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene is C=CCSSCC=C.CCC1CSC(CC)CS1.
What is the InChIKey of 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene?
The InChIKey is HCDXXGMJPXSWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2.C6H10S2/c1-3-7-5-10-8(4-2)6-9-7;1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3;3-4H,1-2,5-6H2.
What are the key properties of 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene?
2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene has a molecular weight of 322.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene is sourced from PubChem (CID 158435421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).