(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene

C11H20SSe — CID 134987239

IUPAC(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene
SMILESC=CC/C(C)=C(\SCCCC)[Se]C
InChIInChI=1S/C11H20SSe/c1-5-7-9-12-11(13-4)10(3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b11-10+
InChIKeyQQSFJXIVDMUYEW-ZHACJKMWSA-N
MW263.31 g/mol
LogP4.08
Rot. Bonds7

About (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene

(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene (PubChem CID 134987239) has the molecular formula C11H20SSe and a molecular weight of 263.31 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene
PubChem CID134987239
Molecular FormulaC11H20SSe
Molecular Weight263.31 g/mol
Exact Mass264.05
IUPAC Name(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene
SMILESC=CC/C(C)=C(\SCCCC)[Se]C
InChIInChI=1S/C11H20SSe/c1-5-7-9-12-11(13-4)10(3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b11-10+
InChIKeyQQSFJXIVDMUYEW-ZHACJKMWSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene?
The IUPAC name of (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene (CID 134987239) is (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene is C=CC/C(C)=C(\SCCCC)[Se]C.
What is the InChIKey of (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene?
The InChIKey is QQSFJXIVDMUYEW-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H20SSe/c1-5-7-9-12-11(13-4)10(3)8-6-2/h6H,2,5,7-9H2,1,3-4H3/b11-10+.
What are the key properties of (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene?
(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene has a molecular weight of 263.31 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene is sourced from PubChem (CID 134987239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).