(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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Related Compounds

InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306
6-Tert-butylsulfanylhex-1-ene
CID 12385582
Pentenyl butyl sulfide
CID 129735218
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
5-Tert-butylsulfanylpent-1-ene
CID 12385581
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
CID 100934747
4-[Butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
CID 101023744
4-[Butylsulfanyl(ethylselanyl)methylidene]hepta-1,6-diene
CID 101995496
1-Butylsulfanyl-2-methylpent-4-ene-1-selone
CID 134893977
4-[Butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
CID 134923250

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).