4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene

C15H26SSe — CID 134923250

IUPAC4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se]C(C)C
InChIInChI=1S/C15H26SSe/c1-6-9-12-16-15(17-13(4)5)14(10-7-2)11-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3
InChIKeyLTTPEKBCKRIVJB-UHFFFAOYSA-N
MW317.40 g/mol
LogP5.42
Rot. Bonds10

About 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene

4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene (PubChem CID 134923250) has the molecular formula C15H26SSe and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene.

Molecular Properties

Compound Name4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
PubChem CID134923250
Molecular FormulaC15H26SSe
Molecular Weight317.40 g/mol
Exact Mass318.09
IUPAC Name4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se]C(C)C
InChIInChI=1S/C15H26SSe/c1-6-9-12-16-15(17-13(4)5)14(10-7-2)11-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3
InChIKeyLTTPEKBCKRIVJB-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.40
LogP ≤ 55.42
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

1-Butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
CID 5325632
InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
(E)-1-tert-butylsulfanylhex-1-ene
CID 13468728
6-Tert-butylsulfanylhex-1-ene
CID 12385582
Ethyl hexen-5-yl sulfide
CID 91052023
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
5-Tert-butylsulfanylpent-1-ene
CID 12385581
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306
(E)-1-butylsulfanylhex-1-ene
CID 13468726
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
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

Frequently Asked Questions

What is the IUPAC name of 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene?
The IUPAC name of 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene (CID 134923250) is 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene.
What is the SMILES notation for 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene?
The canonical SMILES for 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene is C=CCC(CC=C)=C(SCCCC)[Se]C(C)C.
What is the InChIKey of 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene?
The InChIKey is LTTPEKBCKRIVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26SSe/c1-6-9-12-16-15(17-13(4)5)14(10-7-2)11-8-3/h7-8,13H,2-3,6,9-12H2,1,4-5H3.
What are the key properties of 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene?
4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene has a molecular weight of 317.40 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene is sourced from PubChem (CID 134923250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).