ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene

C22H54S — CID 162283255

IUPACethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene
SMILESCC.CC.CC.CC.CC.CC.CC=CC=CC.CC=CSC
InChIInChI=1S/C6H10.C4H8S.6C2H6/c1-3-5-6-4-2;1-3-4-5-2;6*1-2/h3-6H,1-2H3;3-4H,1-2H3;6*1-2H3
InChIKeyDMZHEGJJYKGXJA-UHFFFAOYSA-N
MW350.74 g/mol
LogP10.18
Rot. Bonds2

About ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene

ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene (PubChem CID 162283255) has the molecular formula C22H54S and a molecular weight of 350.74 g/mol. Its IUPAC name is ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene.

Molecular Properties

Compound Nameethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene
PubChem CID162283255
Molecular FormulaC22H54S
Molecular Weight350.74 g/mol
Exact Mass350.39
IUPAC Nameethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene
SMILESCC.CC.CC.CC.CC.CC.CC=CC=CC.CC=CSC
InChIInChI=1S/C6H10.C4H8S.6C2H6/c1-3-5-6-4-2;1-3-4-5-2;6*1-2/h3-6H,1-2H3;3-4H,1-2H3;6*1-2H3
InChIKeyDMZHEGJJYKGXJA-UHFFFAOYSA-N
XLogP10.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.74
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methylsulfanylprop-1-ene
CID 91807645
ethane;hexane;(Z)-1-methylsulfanylprop-1-ene
CID 167712236
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
ethane;(2E,4E)-hexa-2,4-diene;methane
CID 158840688
(4E)-hexa-2,4-diene
CID 22435466
methane;(2E,4Z,6E)-octa-2,4,6-triene
CID 176713447
potassium;hexa-2,4-diene;hydride
CID 174550949
carbanide;deuterium monohydride;ethane;(2Z,4Z)-hexa-2,4-diene;bis(yttrium)
CID 159087607
(E)-1-(methyldisulfanyl)prop-1-ene
CID 5366552
1-(methyldisulfanyl)prop-1-ene
CID 521863
ethane;(3Z,5Z)-hepta-1,3,5-triene
CID 123557011
trimethyl-[(1Z,3Z)-penta-1,3-dienyl]silane
CID 101067259

Frequently Asked Questions

What is the IUPAC name of ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene?
The IUPAC name of ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene (CID 162283255) is ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene.
What is the SMILES notation for ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene?
The canonical SMILES for ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene is CC.CC.CC.CC.CC.CC.CC=CC=CC.CC=CSC.
What is the InChIKey of ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene?
The InChIKey is DMZHEGJJYKGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C4H8S.6C2H6/c1-3-5-6-4-2;1-3-4-5-2;6*1-2/h3-6H,1-2H3;3-4H,1-2H3;6*1-2H3.
What are the key properties of ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene?
ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene has a molecular weight of 350.74 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexa-2,4-diene;1-methylsulfanylprop-1-ene is sourced from PubChem (CID 162283255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).