4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene

C13H22SSe — CID 15427338

IUPAC4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se]C
InChIInChI=1S/C13H22SSe/c1-5-8-11-14-13(15-4)12(9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3
InChIKeyCHPOGEGOXFZTLM-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.64
Rot. Bonds9

About 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene

4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene (PubChem CID 15427338) has the molecular formula C13H22SSe and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene.

Molecular Properties

Compound Name4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
PubChem CID15427338
Molecular FormulaC13H22SSe
Molecular Weight289.35 g/mol
Exact Mass290.06
IUPAC Name4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
SMILESC=CCC(CC=C)=C(SCCCC)[Se]C
InChIInChI=1S/C13H22SSe/c1-5-8-11-14-13(15-4)12(9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3
InChIKeyCHPOGEGOXFZTLM-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.64
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-[(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
3-[(E)-prop-1-enyl]sulfanylhepta-1,2-diene
CID 134885469

Frequently Asked Questions

What is the IUPAC name of 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene?
The IUPAC name of 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene (CID 15427338) is 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene.
What is the SMILES notation for 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene?
The canonical SMILES for 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene is C=CCC(CC=C)=C(SCCCC)[Se]C.
What is the InChIKey of 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene?
The InChIKey is CHPOGEGOXFZTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22SSe/c1-5-8-11-14-13(15-4)12(9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3.
What are the key properties of 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene?
4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene has a molecular weight of 289.35 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene is sourced from PubChem (CID 15427338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).