(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene

C8H14S2 — CID 13107146

IUPAC(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene
SMILESCCS/C=C/C=C/SCC
InChIInChI=1S/C8H14S2/c1-3-9-7-5-6-8-10-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyVRGCWZGKURJKBK-KQQUZDAGSA-N
MW174.33 g/mol
LogP3.52
Rot. Bonds5

About (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene

(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene (PubChem CID 13107146) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene
PubChem CID13107146
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene
SMILESCCS/C=C/C=C/SCC
InChIInChI=1S/C8H14S2/c1-3-9-7-5-6-8-10-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyVRGCWZGKURJKBK-KQQUZDAGSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl methyl sulfide
CID 66282
Methyl 1-(1-propenylthio)propyl disulfide
CID 5352728
1-(Methylthio)ethyl 2-propenyl disulfide
CID 6429018
1-(1-Propenylthio)propyl propyl disulfide
CID 5352790
6-Ethyl-4,5,7-trithia-2,8-decadiene
CID 5352375
(-)-1-(Methylthio)propyl 1-propenyl disulfide
CID 88159528
(E)-1-methylsulfanyl-3-[[(E)-3-methylsulfanylprop-2-enyl]disulfanyl]prop-1-ene
CID 11128369
(E)-Ethyl-1-propenylsulfide
CID 5463369
Dicrotyl sulfide
CID 10964626
1-[(But-2-en-1-yl)sulfanyl]but-2-ene
CID 53837915
(E)-Allyl(prop-1-en-1-yl)sulfane
CID 13509609
1-Propenyl 1-(1-propenylthio)propyl disulfide
CID 131752500

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene?
The IUPAC name of (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene (CID 13107146) is (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene.
What is the SMILES notation for (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene?
The canonical SMILES for (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene is CCS/C=C/C=C/SCC.
What is the InChIKey of (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene?
The InChIKey is VRGCWZGKURJKBK-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H14S2/c1-3-9-7-5-6-8-10-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene?
(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene has a molecular weight of 174.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene is sourced from PubChem (CID 13107146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).