(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene

C12H22SSe — CID 134987859

IUPAC(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene
SMILESC=CC/C=C(\SCCCC)[Se]C(C)C
InChIInChI=1S/C12H22SSe/c1-5-7-9-12(14-11(3)4)13-10-8-6-2/h5,9,11H,1,6-8,10H2,2-4H3/b12-9+
InChIKeyZIHZTQKASWRVIV-FMIVXFBMSA-N
MW277.33 g/mol
LogP4.47
Rot. Bonds8

About (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene

(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene (PubChem CID 134987859) has the molecular formula C12H22SSe and a molecular weight of 277.33 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene
PubChem CID134987859
Molecular FormulaC12H22SSe
Molecular Weight277.33 g/mol
Exact Mass278.06
IUPAC Name(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene
SMILESC=CC/C=C(\SCCCC)[Se]C(C)C
InChIInChI=1S/C12H22SSe/c1-5-7-9-12(14-11(3)4)13-10-8-6-2/h5,9,11H,1,6-8,10H2,2-4H3/b12-9+
InChIKeyZIHZTQKASWRVIV-FMIVXFBMSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylsulfanyl)but-1-ene
CID 548387
InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
(E)-1-butylsulfanylhex-1-ene
CID 13468726
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
4-(Butylsulfanyl)but-1-ene
CID 14112203
Butenyl butyl sulfide
CID 85404793
Pentenyl butyl sulfide
CID 129735218
1-[(E)-but-1-enyl]sulfanylbutane
CID 11116182
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
(E)-1-propylsulfanylbut-1-ene
CID 12664845
(E)-1-butan-2-ylsulfanylbut-1-ene
CID 13096404
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene?
The IUPAC name of (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene (CID 134987859) is (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene is C=CC/C=C(\SCCCC)[Se]C(C)C.
What is the InChIKey of (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene?
The InChIKey is ZIHZTQKASWRVIV-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H22SSe/c1-5-7-9-12(14-11(3)4)13-10-8-6-2/h5,9,11H,1,6-8,10H2,2-4H3/b12-9+.
What are the key properties of (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene?
(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene has a molecular weight of 277.33 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene is sourced from PubChem (CID 134987859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).